Molecule SMILES: CCC1N(CC1=O)C=O
Rotational constants A, B, C (GHz): 1.86484, 1.4669, 0.86457
Dipole moment mu (Debye): 2.6705
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1316.3739
Zero-point vibrational energy (Hartree): 0.145711
Internal energy at 0 K (Hartree): -439.114008
Internal energy at 298.15 K (Hartree): -439.104723
Enthalpy at 298.15 K (Hartree): -439.103778
Free energy at 298.15 K (Hartree): -439.148918
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1768.2576111001
Atomization energy at 298.15 K (kcal/mol): -1778.428904481
Atomization enthalpy at 298.15 K (kcal/mol): -1788.504188985
Atomization free energy at 298.15 K (kcal/mol): -1647.030402408