Molecule SMILES: [O-]C(=O)C1COC(=[NH2+])N1
Rotational constants A, B, C (GHz): 3.42861, 1.21421, 0.98052
Dipole moment mu (Debye): 4.9621
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1151.0972
Zero-point vibrational energy (Hartree): 0.114246
Internal energy at 0 K (Hartree): -491.145162
Internal energy at 298.15 K (Hartree): -491.137116
Enthalpy at 298.15 K (Hartree): -491.136171
Free energy at 298.15 K (Hartree): -491.178652
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -1502.8696222931
Atomization energy at 298.15 K (kcal/mol): -1511.151486075
Atomization enthalpy at 298.15 K (kcal/mol): -1519.447782564
Atomization free energy at 298.15 K (kcal/mol): -1400.243662888