Molecule SMILES: CC(O)CC1CC1C
Rotational constants A, B, C (GHz): 3.96534, 1.06044, 0.93379
Dipole moment mu (Debye): 1.3853
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1338.3669
Zero-point vibrational energy (Hartree): 0.1984
Internal energy at 0 K (Hartree): -350.197427
Internal energy at 298.15 K (Hartree): -350.18757
Enthalpy at 298.15 K (Hartree): -350.186625
Free energy at 298.15 K (Hartree): -350.232519
Heat capacity at 298.15 K (cal/mol K): 36.111
Atomization energy at 0 K (kcal/mol): -2009.046619598
Atomization energy at 298.15 K (kcal/mol): -2022.413816316
Atomization enthalpy at 298.15 K (kcal/mol): -2034.861712349
Atomization free energy at 298.15 K (kcal/mol): -1864.19746211