Molecule SMILES: CC1CC(C)(CCO)O1
Rotational constants A, B, C (GHz): 2.5122, 0.99331, 0.83232
Dipole moment mu (Debye): 0.9307
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1503.9515
Zero-point vibrational energy (Hartree): 0.203468
Internal energy at 0 K (Hartree): -425.418826
Internal energy at 298.15 K (Hartree): -425.408288
Enthalpy at 298.15 K (Hartree): -425.407343
Free energy at 298.15 K (Hartree): -425.454722
Heat capacity at 298.15 K (cal/mol K): 38.8
Atomization energy at 0 K (kcal/mol): -2107.4525809781
Atomization energy at 298.15 K (kcal/mol): -2121.2809968111
Atomization enthalpy at 298.15 K (kcal/mol): -2134.3212613401
Atomization free energy at 298.15 K (kcal/mol): -1953.7247986491