Molecule SMILES: CC1(CCC=CC1=O)C
Rotational constants A, B, C (GHz): 2.22014, 1.69656, 1.23325
Dipole moment mu (Debye): 3.4186
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1113.5777
Zero-point vibrational energy (Hartree): 0.182652
Internal energy at 0 K (Hartree): -387.140518
Internal energy at 298.15 K (Hartree): -387.131559
Enthalpy at 298.15 K (Hartree): -387.130614
Free energy at 298.15 K (Hartree): -387.173634
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -2069.8302788831
Atomization energy at 298.15 K (kcal/mol): -2082.8730534481
Atomization enthalpy at 298.15 K (kcal/mol): -2094.727325967
Atomization free energy at 298.15 K (kcal/mol): -1927.9850069781