Molecule SMILES: CC1(CC1)C1CCC1=O
Rotational constants A, B, C (GHz): 2.57653, 1.40518, 1.05864
Dipole moment mu (Debye): 2.5961
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1209.0813
Zero-point vibrational energy (Hartree): 0.181153
Internal energy at 0 K (Hartree): -387.092288
Internal energy at 298.15 K (Hartree): -387.083136
Enthalpy at 298.15 K (Hartree): -387.082192
Free energy at 298.15 K (Hartree): -387.126444
Heat capacity at 298.15 K (cal/mol K): 34.816
Atomization energy at 0 K (kcal/mol): -2039.5655198131
Atomization energy at 298.15 K (kcal/mol): -2052.4871851411
Atomization enthalpy at 298.15 K (kcal/mol): -2064.342085169
Atomization free energy at 298.15 K (kcal/mol): -1898.3728572681