Molecule SMILES: CCC1CN(C=O)C1=O
Rotational constants A, B, C (GHz): 3.58728, 1.00923, 0.83789
Dipole moment mu (Debye): 5.6193
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1379.3211
Zero-point vibrational energy (Hartree): 0.146644
Internal energy at 0 K (Hartree): -439.133528
Internal energy at 298.15 K (Hartree): -439.124291
Enthalpy at 298.15 K (Hartree): -439.123347
Free energy at 298.15 K (Hartree): -439.168253
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -1780.5065867801
Atomization energy at 298.15 K (kcal/mol): -1790.7080005931
Atomization enthalpy at 298.15 K (kcal/mol): -1800.7839126061
Atomization free energy at 298.15 K (kcal/mol): -1659.163288923