Molecule SMILES: CC(O)CN1C(C)C1C
Rotational constants A, B, C (GHz): 2.5983, 0.95851, 0.82802
Dipole moment mu (Debye): 0.8677
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1533.7653
Zero-point vibrational energy (Hartree): 0.214567
Internal energy at 0 K (Hartree): -405.520677
Internal energy at 298.15 K (Hartree): -405.509506
Enthalpy at 298.15 K (Hartree): -405.508562
Free energy at 298.15 K (Hartree): -405.557426
Heat capacity at 298.15 K (cal/mol K): 40.841
Atomization energy at 0 K (kcal/mol): -2159.094061642
Atomization energy at 298.15 K (kcal/mol): -2173.413817022
Atomization enthalpy at 298.15 K (kcal/mol): -2187.047705065
Atomization free energy at 298.15 K (kcal/mol): -1999.163980357