Molecule SMILES: CC1(CC=CC(=O)C1)C
Rotational constants A, B, C (GHz): 2.51024, 1.40709, 1.13558
Dipole moment mu (Debye): 3.6465
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1175.5548
Zero-point vibrational energy (Hartree): 0.182243
Internal energy at 0 K (Hartree): -387.140616
Internal energy at 298.15 K (Hartree): -387.131715
Enthalpy at 298.15 K (Hartree): -387.130771
Free energy at 298.15 K (Hartree): -387.173627
Heat capacity at 298.15 K (cal/mol K): 34.937
Atomization energy at 0 K (kcal/mol): -2069.8917747651
Atomization energy at 298.15 K (kcal/mol): -2082.9709448521
Atomization enthalpy at 298.15 K (kcal/mol): -2094.82584488
Atomization free energy at 298.15 K (kcal/mol): -1927.9806144151