Molecule SMILES: CCC(O)C1(CC)CC1
Rotational constants A, B, C (GHz): 2.01136, 1.22765, 0.92457
Dipole moment mu (Debye): 1.4056
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1440.0955
Zero-point vibrational energy (Hartree): 0.227154
Internal energy at 0 K (Hartree): -389.48607
Internal energy at 298.15 K (Hartree): -389.475138
Enthalpy at 298.15 K (Hartree): -389.474194
Free energy at 298.15 K (Hartree): -389.522061
Heat capacity at 298.15 K (cal/mol K): 41.102
Atomization energy at 0 K (kcal/mol): -2285.982029023
Atomization energy at 298.15 K (kcal/mol): -2301.340939307
Atomization enthalpy at 298.15 K (kcal/mol): -2315.567823355
Atomization free energy at 298.15 K (kcal/mol): -2119.198921949