Molecule SMILES: CC1(COCCO1)C
Rotational constants A, B, C (GHz): 3.18865, 1.83426, 1.62729
Dipole moment mu (Debye): 0.117
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 914.8035
Zero-point vibrational energy (Hartree): 0.177266
Internal energy at 0 K (Hartree): -386.1469
Internal energy at 298.15 K (Hartree): -386.138858
Enthalpy at 298.15 K (Hartree): -386.137914
Free energy at 298.15 K (Hartree): -386.178544
Heat capacity at 298.15 K (cal/mol K): 31.541
Atomization energy at 0 K (kcal/mol): -1841.0072395061
Atomization energy at 298.15 K (kcal/mol): -1853.7356320621
Atomization enthalpy at 298.15 K (kcal/mol): -1864.998163594
Atomization free energy at 298.15 K (kcal/mol): -1707.109369086