Molecule SMILES: CCC1(CNC1=O)C=O
Rotational constants A, B, C (GHz): 1.76595, 1.68756, 1.22906
Dipole moment mu (Debye): 3.0586
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1125.0914
Zero-point vibrational energy (Hartree): 0.14611
Internal energy at 0 K (Hartree): -439.118197
Internal energy at 298.15 K (Hartree): -439.1087
Enthalpy at 298.15 K (Hartree): -439.107756
Free energy at 298.15 K (Hartree): -439.153079
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1770.8862463011
Atomization energy at 298.15 K (kcal/mol): -1780.9245077741
Atomization enthalpy at 298.15 K (kcal/mol): -1791.000419787
Atomization free energy at 298.15 K (kcal/mol): -1649.641467357