Molecule SMILES: CC1=CC2CC2(O)C1O
Rotational constants A, B, C (GHz): 2.61504, 1.51078, 1.16879
Dipole moment mu (Debye): 1.8058
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1109.8754
Zero-point vibrational energy (Hartree): 0.157995
Internal energy at 0 K (Hartree): -423.018724
Internal energy at 298.15 K (Hartree): -423.009781
Enthalpy at 298.15 K (Hartree): -423.008837
Free energy at 298.15 K (Hartree): -423.051702
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -1857.0702148881
Atomization energy at 298.15 K (kcal/mol): -1868.3452966001
Atomization enthalpy at 298.15 K (kcal/mol): -1879.0142046181
Atomization free energy at 298.15 K (kcal/mol): -1728.2532848411