Molecule SMILES: COC12CC1(C)CCC2
Rotational constants A, B, C (GHz): 2.35532, 1.53424, 1.12739
Dipole moment mu (Debye): 0.9596
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1205.6466
Zero-point vibrational energy (Hartree): 0.205724
Internal energy at 0 K (Hartree): -388.292144
Internal energy at 298.15 K (Hartree): -388.282795
Enthalpy at 298.15 K (Hartree): -388.28185
Free energy at 298.15 K (Hartree): -388.325706
Heat capacity at 298.15 K (cal/mol K): 36.226
Atomization energy at 0 K (kcal/mol): -2164.6343386031
Atomization energy at 298.15 K (kcal/mol): -2179.2094901461
Atomization enthalpy at 298.15 K (kcal/mol): -2192.249754675
Atomization free energy at 298.15 K (kcal/mol): -2009.69797394