Molecule SMILES: OC1C2CC=CC12
Rotational constants A, B, C (GHz): 4.23863, 2.79559, 2.685
Dipole moment mu (Debye): 1.5547
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 605.008
Zero-point vibrational energy (Hartree): 0.126718
Internal energy at 0 K (Hartree): -308.507517
Internal energy at 298.15 K (Hartree): -308.501684
Enthalpy at 298.15 K (Hartree): -308.500739
Free energy at 298.15 K (Hartree): -308.536745
Heat capacity at 298.15 K (cal/mol K): 23.375
Atomization energy at 0 K (kcal/mol): -1480.997796098
Atomization energy at 298.15 K (kcal/mol): -1490.669592315
Atomization enthalpy at 298.15 K (kcal/mol): -1498.967143822
Atomization free energy at 298.15 K (kcal/mol): -1381.708929555