Molecule SMILES: COC1CC1CC(C)O
Rotational constants A, B, C (GHz): 2.90278, 0.81765, 0.72548
Dipole moment mu (Debye): 0.9397
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1674.3147
Zero-point vibrational energy (Hartree): 0.203149
Internal energy at 0 K (Hartree): -425.400845
Internal energy at 298.15 K (Hartree): -425.39008
Enthalpy at 298.15 K (Hartree): -425.389136
Free energy at 298.15 K (Hartree): -425.437194
Heat capacity at 298.15 K (cal/mol K): 39.146
Atomization energy at 0 K (kcal/mol): -2096.1693416491
Atomization energy at 298.15 K (kcal/mol): -2109.8553129391
Atomization enthalpy at 298.15 K (kcal/mol): -2122.896204977
Atomization free energy at 298.15 K (kcal/mol): -1942.7258208971