Molecule SMILES: CCN1C(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.0208, 1.33889, 0.89876
Dipole moment mu (Debye): 1.3926
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1304.9494
Zero-point vibrational energy (Hartree): 0.145783
Internal energy at 0 K (Hartree): -439.118981
Internal energy at 298.15 K (Hartree): -439.109527
Enthalpy at 298.15 K (Hartree): -439.108583
Free energy at 298.15 K (Hartree): -439.154671
Heat capacity at 298.15 K (cal/mol K): 32.863
Atomization energy at 0 K (kcal/mol): -1771.3782133571
Atomization energy at 298.15 K (kcal/mol): -1781.4434577171
Atomization enthalpy at 298.15 K (kcal/mol): -1791.51936973
Atomization free energy at 298.15 K (kcal/mol): -1650.640461685