Molecule SMILES: COC1CC1(C)C
Rotational constants A, B, C (GHz): 4.9025, 1.71312, 1.55301
Dipole moment mu (Debye): 0.965
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 897.6244
Zero-point vibrational energy (Hartree): 0.169391
Internal energy at 0 K (Hartree): -310.901659
Internal energy at 298.15 K (Hartree): -310.893126
Enthalpy at 298.15 K (Hartree): -310.892182
Free energy at 298.15 K (Hartree): -310.933912
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1727.640208548
Atomization energy at 298.15 K (kcal/mol): -1739.171941441
Atomization enthalpy at 298.15 K (kcal/mol): -1749.842104477
Atomization free energy at 298.15 K (kcal/mol): -1603.507633186