Molecule SMILES: OC1CC=CC=CC=C1
Rotational constants A, B, C (GHz): 2.61222, 1.44383, 1.02585
Dipole moment mu (Debye): 1.3388
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1176.2819
Zero-point vibrational energy (Hartree): 0.161303
Internal energy at 0 K (Hartree): -385.894935
Internal energy at 298.15 K (Hartree): -385.886868
Enthalpy at 298.15 K (Hartree): -385.885923
Free energy at 298.15 K (Hartree): -385.927353
Heat capacity at 298.15 K (cal/mol K): 31.9
Atomization energy at 0 K (kcal/mol): -1916.06735605
Atomization energy at 298.15 K (kcal/mol): -1927.8927631551
Atomization enthalpy at 298.15 K (kcal/mol): -1938.561043664
Atomization free energy at 298.15 K (kcal/mol): -1787.155044635