Molecule SMILES: CCC(=O)C1CN1C=O
Rotational constants A, B, C (GHz): 3.77071, 0.94144, 0.82241
Dipole moment mu (Debye): 5.2369
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1420.0979
Zero-point vibrational energy (Hartree): 0.145164
Internal energy at 0 K (Hartree): -439.09943
Internal energy at 298.15 K (Hartree): -439.089877
Enthalpy at 298.15 K (Hartree): -439.088933
Free energy at 298.15 K (Hartree): -439.134948
Heat capacity at 298.15 K (cal/mol K): 33.285
Atomization energy at 0 K (kcal/mol): -1759.1097848981
Atomization energy at 298.15 K (kcal/mol): -1769.112905867
Atomization enthalpy at 298.15 K (kcal/mol): -1779.18881788
Atomization free energy at 298.15 K (kcal/mol): -1638.264101678