Molecule SMILES: CC1C2CC1(O)CC2C
Rotational constants A, B, C (GHz): 2.42644, 1.46772, 1.21515
Dipole moment mu (Debye): 1.2686
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1173.3042
Zero-point vibrational energy (Hartree): 0.206227
Internal energy at 0 K (Hartree): -388.290359
Internal energy at 298.15 K (Hartree): -388.281303
Enthalpy at 298.15 K (Hartree): -388.280359
Free energy at 298.15 K (Hartree): -388.323217
Heat capacity at 298.15 K (cal/mol K): 36.317
Atomization energy at 0 K (kcal/mol): -2163.5142350381
Atomization energy at 298.15 K (kcal/mol): -2178.2732467181
Atomization enthalpy at 298.15 K (kcal/mol): -2191.314138756
Atomization free energy at 298.15 K (kcal/mol): -2008.1361040391