Molecule SMILES: COC1(CC1)C(C)CO
Rotational constants A, B, C (GHz): 2.49361, 1.03199, 0.97752
Dipole moment mu (Debye): 1.5601
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1396.7493
Zero-point vibrational energy (Hartree): 0.202822
Internal energy at 0 K (Hartree): -425.393997
Internal energy at 298.15 K (Hartree): -425.383103
Enthalpy at 298.15 K (Hartree): -425.382159
Free energy at 298.15 K (Hartree): -425.430013
Heat capacity at 298.15 K (cal/mol K): 39.793
Atomization energy at 0 K (kcal/mol): -2091.8721600171
Atomization energy at 298.15 K (kcal/mol): -2105.4771826461
Atomization enthalpy at 298.15 K (kcal/mol): -2118.518074684
Atomization free energy at 298.15 K (kcal/mol): -1938.219678768