Molecule SMILES: CC1(C)OC2CCC1C2
Rotational constants A, B, C (GHz): 2.61519, 1.64168, 1.48607
Dipole moment mu (Debye): 1.4003
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1050.4651
Zero-point vibrational energy (Hartree): 0.207728
Internal energy at 0 K (Hartree): -388.317973
Internal energy at 298.15 K (Hartree): -388.309777
Enthalpy at 298.15 K (Hartree): -388.308833
Free energy at 298.15 K (Hartree): -388.349912
Heat capacity at 298.15 K (cal/mol K): 34.141
Atomization energy at 0 K (kcal/mol): -2180.842268564
Atomization energy at 298.15 K (kcal/mol): -2196.140937984
Atomization enthalpy at 298.15 K (kcal/mol): -2209.181830022
Atomization free energy at 298.15 K (kcal/mol): -2024.887456794