Molecule SMILES: C(C=O)OC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.2174, 0.85891, 0.75828
Dipole moment mu (Debye): 1.2334
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1432.6364
Zero-point vibrational energy (Hartree): 0.110533
Internal energy at 0 K (Hartree): -491.120485
Internal energy at 298.15 K (Hartree): -491.111063
Enthalpy at 298.15 K (Hartree): -491.110119
Free energy at 298.15 K (Hartree): -491.15616
Heat capacity at 298.15 K (cal/mol K): 32.54
Atomization energy at 0 K (kcal/mol): -1487.3845827
Atomization energy at 298.15 K (kcal/mol): -1494.802994098
Atomization enthalpy at 298.15 K (kcal/mol): -1503.099918096
Atomization free energy at 298.15 K (kcal/mol): -1386.12973046