Molecule SMILES: O=CC1C=CC=CC=C1
Rotational constants A, B, C (GHz): 2.60712, 1.40424, 1.19781
Dipole moment mu (Debye): 2.7655
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1092.3042
Zero-point vibrational energy (Hartree): 0.137003
Internal energy at 0 K (Hartree): -384.711834
Internal energy at 298.15 K (Hartree): -384.703931
Enthalpy at 298.15 K (Hartree): -384.702986
Free energy at 298.15 K (Hartree): -384.744815
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1801.5124505551
Atomization energy at 298.15 K (kcal/mol): -1811.663663648
Atomization enthalpy at 298.15 K (kcal/mol): -1821.145952147
Atomization free energy at 298.15 K (kcal/mol): -1686.3243884791