Molecule SMILES: CC1OC1(C)CC1CO1
Rotational constants A, B, C (GHz): 4.27583, 0.83572, 0.77583
Dipole moment mu (Debye): 2.5725
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1532.9412
Zero-point vibrational energy (Hartree): 0.1796
Internal energy at 0 K (Hartree): -424.19302
Internal energy at 298.15 K (Hartree): -424.18303
Enthalpy at 298.15 K (Hartree): -424.182086
Free energy at 298.15 K (Hartree): -424.228478
Heat capacity at 298.15 K (cal/mol K): 36.171
Atomization energy at 0 K (kcal/mol): -1966.0999036381
Atomization energy at 298.15 K (kcal/mol): -1978.4950889151
Atomization enthalpy at 298.15 K (kcal/mol): -1990.349988943
Atomization free energy at 298.15 K (kcal/mol): -1825.4682341391