Molecule SMILES: OCC1OC(=N)N2CC12
Rotational constants A, B, C (GHz): 2.97271, 1.35132, 1.03254
Dipole moment mu (Debye): 2.7849
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1140.8538
Zero-point vibrational energy (Hartree): 0.137249
Internal energy at 0 K (Hartree): -455.125593
Internal energy at 298.15 K (Hartree): -455.117707
Enthalpy at 298.15 K (Hartree): -455.116762
Free energy at 298.15 K (Hartree): -455.15839
Heat capacity at 298.15 K (cal/mol K): 29.85
Atomization energy at 0 K (kcal/mol): -1626.923131521
Atomization energy at 298.15 K (kcal/mol): -1637.08312974
Atomization enthalpy at 298.15 K (kcal/mol): -1646.565418239
Atomization free energy at 298.15 K (kcal/mol): -1510.747370279