Molecule SMILES: COCC1CC1(C)O
Rotational constants A, B, C (GHz): 4.71988, 0.97746, 0.92026
Dipole moment mu (Debye): 1.7758
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1334.8184
Zero-point vibrational energy (Hartree): 0.174135
Internal energy at 0 K (Hartree): -386.112624
Internal energy at 298.15 K (Hartree): -386.10298
Enthalpy at 298.15 K (Hartree): -386.102036
Free energy at 298.15 K (Hartree): -386.14711
Heat capacity at 298.15 K (cal/mol K): 34.742
Atomization energy at 0 K (kcal/mol): -1819.498741022
Atomization energy at 298.15 K (kcal/mol): -1831.2218641601
Atomization enthalpy at 298.15 K (kcal/mol): -1842.484395692
Atomization free energy at 298.15 K (kcal/mol): -1687.3842511801