Molecule SMILES: CC(O)C(C)CN1CC1
Rotational constants A, B, C (GHz): 2.88736, 0.89127, 0.8001
Dipole moment mu (Debye): 1.3946
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1572.5008
Zero-point vibrational energy (Hartree): 0.215384
Internal energy at 0 K (Hartree): -405.516891
Internal energy at 298.15 K (Hartree): -405.506076
Enthalpy at 298.15 K (Hartree): -405.505132
Free energy at 298.15 K (Hartree): -405.553189
Heat capacity at 298.15 K (cal/mol K): 39.822
Atomization energy at 0 K (kcal/mol): -2156.7183125681
Atomization energy at 298.15 K (kcal/mol): -2171.261461152
Atomization enthalpy at 298.15 K (kcal/mol): -2184.895349195
Atomization free energy at 298.15 K (kcal/mol): -1996.505224724