Molecule SMILES: CCC(O)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.51123, 0.95315, 0.88133
Dipole moment mu (Debye): 1.3884
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1452.2154
Zero-point vibrational energy (Hartree): 0.205934
Internal energy at 0 K (Hartree): -388.238803
Internal energy at 298.15 K (Hartree): -388.229541
Enthalpy at 298.15 K (Hartree): -388.228597
Free energy at 298.15 K (Hartree): -388.273211
Heat capacity at 298.15 K (cal/mol K): 35.578
Atomization energy at 0 K (kcal/mol): -2131.1623810341
Atomization energy at 298.15 K (kcal/mol): -2145.79212586
Atomization enthalpy at 298.15 K (kcal/mol): -2158.833017898
Atomization free energy at 298.15 K (kcal/mol): -1976.756888985