Molecule SMILES: COC1C(C)C(C)C1C
Rotational constants A, B, C (GHz): 2.44227, 1.23638, 1.01375
Dipole moment mu (Debye): 0.9912
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1349.0609
Zero-point vibrational energy (Hartree): 0.227159
Internal energy at 0 K (Hartree): -389.479305
Internal energy at 298.15 K (Hartree): -389.468429
Enthalpy at 298.15 K (Hartree): -389.467485
Free energy at 298.15 K (Hartree): -389.51469
Heat capacity at 298.15 K (cal/mol K): 40.257
Atomization energy at 0 K (kcal/mol): -2281.7369306381
Atomization energy at 298.15 K (kcal/mol): -2297.1309814261
Atomization enthalpy at 298.15 K (kcal/mol): -2311.357865474
Atomization free energy at 298.15 K (kcal/mol): -2114.57355311