Molecule SMILES: O=C1CC2CC=CC1O2
Rotational constants A, B, C (GHz): 2.79985, 1.74648, 1.49331
Dipole moment mu (Debye): 2.6534
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 933.113
Zero-point vibrational energy (Hartree): 0.138219
Internal energy at 0 K (Hartree): -421.860576
Internal energy at 298.15 K (Hartree): -421.85377
Enthalpy at 298.15 K (Hartree): -421.852826
Free energy at 298.15 K (Hartree): -421.891699
Heat capacity at 298.15 K (cal/mol K): 27.578
Atomization energy at 0 K (kcal/mol): -1758.1735414701
Atomization energy at 298.15 K (kcal/mol): -1769.0125044271
Atomization enthalpy at 298.15 K (kcal/mol): -1778.495420435
Atomization free energy at 298.15 K (kcal/mol): -1641.5635440001