Molecule SMILES: COC1CC2(C)CC2O1
Rotational constants A, B, C (GHz): 3.70454, 1.14894, 1.08013
Dipole moment mu (Debye): 0.6289
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1235.6737
Zero-point vibrational energy (Hartree): 0.182202
Internal energy at 0 K (Hartree): -424.219952
Internal energy at 298.15 K (Hartree): -424.211029
Enthalpy at 298.15 K (Hartree): -424.210085
Free energy at 298.15 K (Hartree): -424.253293
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -1982.999976026
Atomization energy at 298.15 K (kcal/mol): -1996.064713406
Atomization enthalpy at 298.15 K (kcal/mol): -2007.919613434
Atomization free energy at 298.15 K (kcal/mol): -1841.0398699741