Molecule SMILES: C1CCC(=CC1)CC=O
Rotational constants A, B, C (GHz): 3.37683, 0.97384, 0.83689
Dipole moment mu (Debye): 2.5862
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1425.9774
Zero-point vibrational energy (Hartree): 0.18326
Internal energy at 0 K (Hartree): -387.126954
Internal energy at 298.15 K (Hartree): -387.118024
Enthalpy at 298.15 K (Hartree): -387.117079
Free energy at 298.15 K (Hartree): -387.16166
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -2061.3187468071
Atomization energy at 298.15 K (kcal/mol): -2074.379719133
Atomization enthalpy at 298.15 K (kcal/mol): -2086.233991652
Atomization free energy at 298.15 K (kcal/mol): -1920.4712142121