Molecule SMILES: COC1(C)C2CCC12
Rotational constants A, B, C (GHz): 3.10782, 1.9531, 1.54457
Dipole moment mu (Debye): 1.1003
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 928.8567
Zero-point vibrational energy (Hartree): 0.176363
Internal energy at 0 K (Hartree): -348.967256
Internal energy at 298.15 K (Hartree): -348.958943
Enthalpy at 298.15 K (Hartree): -348.957998
Free energy at 298.15 K (Hartree): -348.999465
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1864.9548654731
Atomization energy at 298.15 K (kcal/mol): -1877.513830599
Atomization enthalpy at 298.15 K (kcal/mol): -1888.775734622
Atomization free energy at 298.15 K (kcal/mol): -1731.66756131