Molecule SMILES: CC12CC1(C)OCC2
Rotational constants A, B, C (GHz): 2.63045, 2.38098, 1.62315
Dipole moment mu (Debye): 1.3176
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 895.8697
Zero-point vibrational energy (Hartree): 0.176994
Internal energy at 0 K (Hartree): -349.008053
Internal energy at 298.15 K (Hartree): -348.999996
Enthalpy at 298.15 K (Hartree): -348.999052
Free energy at 298.15 K (Hartree): -349.039714
Heat capacity at 298.15 K (cal/mol K): 31.511
Atomization energy at 0 K (kcal/mol): -1890.5553501461
Atomization energy at 298.15 K (kcal/mol): -1903.2749575761
Atomization enthalpy at 298.15 K (kcal/mol): -1914.537489108
Atomization free energy at 298.15 K (kcal/mol): -1756.9241710511