Molecule SMILES: CC(O)CN1CC1C
Rotational constants A, B, C (GHz): 4.17965, 1.12781, 0.96484
Dipole moment mu (Debye): 2.1023
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1274.3449
Zero-point vibrational energy (Hartree): 0.187143
Internal energy at 0 K (Hartree): -366.23466
Internal energy at 298.15 K (Hartree): -366.22519
Enthalpy at 298.15 K (Hartree): -366.224246
Free energy at 298.15 K (Hartree): -366.269267
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1883.8064908511
Atomization energy at 298.15 K (kcal/mol): -1896.527353299
Atomization enthalpy at 298.15 K (kcal/mol): -1908.382880836
Atomization free energy at 298.15 K (kcal/mol): -1745.030365465