Molecule SMILES: OCC(CC=O)N1CC1
Rotational constants A, B, C (GHz): 1.98039, 1.38075, 0.923
Dipole moment mu (Debye): 0.4002
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1297.5737
Zero-point vibrational energy (Hartree): 0.169082
Internal energy at 0 K (Hartree): -440.255948
Internal energy at 298.15 K (Hartree): -440.246313
Enthalpy at 298.15 K (Hartree): -440.245369
Free energy at 298.15 K (Hartree): -440.291004
Heat capacity at 298.15 K (cal/mol K): 34.77
Atomization energy at 0 K (kcal/mol): -1856.9836186461
Atomization energy at 298.15 K (kcal/mol): -1868.712389365
Atomization enthalpy at 298.15 K (kcal/mol): -1879.974293388
Atomization free energy at 298.15 K (kcal/mol): -1722.477064496