Molecule SMILES: CC1(O)C2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.4471, 2.07099, 1.62851
Dipole moment mu (Debye): 1.4178
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 919.6047
Zero-point vibrational energy (Hartree): 0.159569
Internal energy at 0 K (Hartree): -385.875081
Internal energy at 298.15 K (Hartree): -385.86745
Enthalpy at 298.15 K (Hartree): -385.866506
Free energy at 298.15 K (Hartree): -385.906265
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1903.6087923641
Atomization energy at 298.15 K (kcal/mol): -1915.707793393
Atomization enthalpy at 298.15 K (kcal/mol): -1926.376701411
Atomization free energy at 298.15 K (kcal/mol): -1773.922134843