Molecule SMILES: COC1C(C)C1(C)C
Rotational constants A, B, C (GHz): 2.76963, 1.52062, 1.34081
Dipole moment mu (Debye): 0.9749
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1098.1422
Zero-point vibrational energy (Hartree): 0.197364
Internal energy at 0 K (Hartree): -350.190229
Internal energy at 298.15 K (Hartree): -350.180095
Enthalpy at 298.15 K (Hartree): -350.179151
Free energy at 298.15 K (Hartree): -350.224456
Heat capacity at 298.15 K (cal/mol K): 36.737
Atomization energy at 0 K (kcal/mol): -2004.529809816
Atomization energy at 298.15 K (kcal/mol): -2017.723186541
Atomization enthalpy at 298.15 K (kcal/mol): -2030.171710083
Atomization free energy at 298.15 K (kcal/mol): -1859.137857043