Molecule SMILES: CC(O)CC1CC(C)C1
Rotational constants A, B, C (GHz): 3.98856, 0.72818, 0.6655
Dipole moment mu (Debye): 1.2578
Isotropic polarizability alpha (Bohr^3): 90.07
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1815.1033
Zero-point vibrational energy (Hartree): 0.227436
Internal energy at 0 K (Hartree): -389.492057
Internal energy at 298.15 K (Hartree): -389.481408
Enthalpy at 298.15 K (Hartree): -389.480464
Free energy at 298.15 K (Hartree): -389.52807
Heat capacity at 298.15 K (cal/mol K): 39.958
Atomization energy at 0 K (kcal/mol): -2289.738925406
Atomization energy at 298.15 K (kcal/mol): -2305.275420737
Atomization enthalpy at 298.15 K (kcal/mol): -2319.502304785
Atomization free energy at 298.15 K (kcal/mol): -2122.96962353