Molecule SMILES: NC(=O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.66561, 2.34343, 1.35849
Dipole moment mu (Debye): 2.3684
Isotropic polarizability alpha (Bohr^3): 55.97
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 851.592
Zero-point vibrational energy (Hartree): 0.093947
Internal energy at 0 K (Hartree): -435.752053
Internal energy at 298.15 K (Hartree): -435.744472
Enthalpy at 298.15 K (Hartree): -435.743527
Free energy at 298.15 K (Hartree): -435.784193
Heat capacity at 298.15 K (cal/mol K): 27.307
Atomization energy at 0 K (kcal/mol): -1308.985029018
Atomization energy at 298.15 K (kcal/mol): -1315.781578997
Atomization enthalpy at 298.15 K (kcal/mol): -1322.892510985
Atomization free energy at 298.15 K (kcal/mol): -1221.632638673