Molecule SMILES: CC1=CC2CC2CC1O
Rotational constants A, B, C (GHz): 2.72892, 1.43113, 1.02958
Dipole moment mu (Debye): 1.3132
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1206.2489
Zero-point vibrational energy (Hartree): 0.18354
Internal energy at 0 K (Hartree): -387.093407
Internal energy at 298.15 K (Hartree): -387.084804
Enthalpy at 298.15 K (Hartree): -387.08386
Free energy at 298.15 K (Hartree): -387.126261
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -2040.2677023841
Atomization energy at 298.15 K (kcal/mol): -2053.5338701531
Atomization enthalpy at 298.15 K (kcal/mol): -2065.388770181
Atomization free energy at 298.15 K (kcal/mol): -1898.2580231211