Molecule SMILES: C1CC=CC2(CC2)OC1
Rotational constants A, B, C (GHz): 2.95066, 1.40143, 1.07854
Dipole moment mu (Debye): 1.0933
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1185.9758
Zero-point vibrational energy (Hartree): 0.183933
Internal energy at 0 K (Hartree): -387.080422
Internal energy at 298.15 K (Hartree): -387.072258
Enthalpy at 298.15 K (Hartree): -387.071314
Free energy at 298.15 K (Hartree): -387.113149
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -2032.119498019
Atomization energy at 298.15 K (kcal/mol): -2045.661142239
Atomization enthalpy at 298.15 K (kcal/mol): -2057.516042267
Atomization free energy at 298.15 K (kcal/mol): -1890.030125113