Molecule SMILES: CC1COCC=CC1O
Rotational constants A, B, C (GHz): 2.3154, 1.54113, 1.09082
Dipole moment mu (Debye): 1.7604
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1180.01
Zero-point vibrational energy (Hartree): 0.182818
Internal energy at 0 K (Hartree): -424.220142
Internal energy at 298.15 K (Hartree): -424.210891
Enthalpy at 298.15 K (Hartree): -424.209946
Free energy at 298.15 K (Hartree): -424.254266
Heat capacity at 298.15 K (cal/mol K): 34.874
Atomization energy at 0 K (kcal/mol): -1983.1192027361
Atomization energy at 298.15 K (kcal/mol): -1995.978117164
Atomization enthalpy at 298.15 K (kcal/mol): -2007.832389683
Atomization free energy at 298.15 K (kcal/mol): -1841.650436231