Molecule SMILES: CN(C=O)C(=O)OC
Rotational constants A, B, C (GHz): 4.80954, 1.31465, 1.04604
Dipole moment mu (Debye): 3.7931
Isotropic polarizability alpha (Bohr^3): 60.52
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1075.2332
Zero-point vibrational energy (Hartree): 0.117515
Internal energy at 0 K (Hartree): -437.000781
Internal energy at 298.15 K (Hartree): -436.991961
Enthalpy at 298.15 K (Hartree): -436.991017
Free energy at 298.15 K (Hartree): -437.034664
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1464.7214676561
Atomization energy at 298.15 K (kcal/mol): -1472.517639472
Atomization enthalpy at 298.15 K (kcal/mol): -1480.815190979
Atomization free energy at 298.15 K (kcal/mol): -1365.0918637261