Molecule SMILES: OC1C2CC(C=C2)C1O
Rotational constants A, B, C (GHz): 2.40654, 1.90201, 1.60009
Dipole moment mu (Debye): 1.6609
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 932.32
Zero-point vibrational energy (Hartree): 0.162188
Internal energy at 0 K (Hartree): -423.029045
Internal energy at 298.15 K (Hartree): -423.021793
Enthalpy at 298.15 K (Hartree): -423.020849
Free energy at 298.15 K (Hartree): -423.060291
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1863.5467352771
Atomization energy at 298.15 K (kcal/mol): -1875.882934708
Atomization enthalpy at 298.15 K (kcal/mol): -1886.551842726
Atomization free energy at 298.15 K (kcal/mol): -1733.6429596421