Molecule SMILES: CC(O)C12CC1CC2C
Rotational constants A, B, C (GHz): 2.42306, 1.36496, 1.04609
Dipole moment mu (Debye): 1.2599
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1261.0705
Zero-point vibrational energy (Hartree): 0.204661
Internal energy at 0 K (Hartree): -388.268065
Internal energy at 298.15 K (Hartree): -388.258279
Enthalpy at 298.15 K (Hartree): -388.257335
Free energy at 298.15 K (Hartree): -388.30238
Heat capacity at 298.15 K (cal/mol K): 37.699
Atomization energy at 0 K (kcal/mol): -2149.524549392
Atomization energy at 298.15 K (kcal/mol): -2163.825479502
Atomization enthalpy at 298.15 K (kcal/mol): -2176.86637154
Atomization free energy at 298.15 K (kcal/mol): -1995.060699006