Molecule SMILES: CC1C2C3CC3OC12C
Rotational constants A, B, C (GHz): 2.35962, 1.76869, 1.37285
Dipole moment mu (Debye): 1.2226
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1059.1459
Zero-point vibrational energy (Hartree): 0.182771
Internal energy at 0 K (Hartree): -387.059463
Internal energy at 298.15 K (Hartree): -387.051136
Enthalpy at 298.15 K (Hartree): -387.050192
Free energy at 298.15 K (Hartree): -387.091682
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -2018.9675368881
Atomization energy at 298.15 K (kcal/mol): -2032.4068971411
Atomization enthalpy at 298.15 K (kcal/mol): -2044.261797169
Atomization free energy at 298.15 K (kcal/mol): -1876.5593894101