Molecule SMILES: CC1(O)C=CC=CC=C1
Rotational constants A, B, C (GHz): 2.70923, 1.51664, 1.25785
Dipole moment mu (Debye): 1.2484
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1072.5175
Zero-point vibrational energy (Hartree): 0.159374
Internal energy at 0 K (Hartree): -385.908119
Internal energy at 298.15 K (Hartree): -385.899806
Enthalpy at 298.15 K (Hartree): -385.898862
Free energy at 298.15 K (Hartree): -385.940209
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1924.340434706
Atomization energy at 298.15 K (kcal/mol): -1936.011474597
Atomization enthalpy at 298.15 K (kcal/mol): -1946.680382615
Atomization free energy at 298.15 K (kcal/mol): -1795.222300339