Molecule SMILES: CC1(C)C2OC1C21CC1
Rotational constants A, B, C (GHz): 3.07401, 1.47327, 1.14875
Dipole moment mu (Debye): 1.8246
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1139.7138
Zero-point vibrational energy (Hartree): 0.180637
Internal energy at 0 K (Hartree): -387.000347
Internal energy at 298.15 K (Hartree): -386.991678
Enthalpy at 298.15 K (Hartree): -386.990734
Free energy at 298.15 K (Hartree): -387.032862
Heat capacity at 298.15 K (cal/mol K): 34.747
Atomization energy at 0 K (kcal/mol): -1981.871714844
Atomization energy at 298.15 K (kcal/mol): -1995.096467019
Atomization enthalpy at 298.15 K (kcal/mol): -2006.951367047
Atomization free energy at 298.15 K (kcal/mol): -1839.6493100301