Molecule SMILES: CC12CC1CC1OC1C2
Rotational constants A, B, C (GHz): 2.91372, 1.46903, 1.20149
Dipole moment mu (Debye): 1.916
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1109.9006
Zero-point vibrational energy (Hartree): 0.183964
Internal energy at 0 K (Hartree): -387.073044
Internal energy at 298.15 K (Hartree): -387.065115
Enthalpy at 298.15 K (Hartree): -387.064171
Free energy at 298.15 K (Hartree): -387.105154
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -2027.489736617
Atomization energy at 298.15 K (kcal/mol): -2041.1788454521
Atomization enthalpy at 298.15 K (kcal/mol): -2053.03374548
Atomization free energy at 298.15 K (kcal/mol): -1885.0131906581