Molecule SMILES: COCC1OC1(C)CO
Rotational constants A, B, C (GHz): 4.57594, 0.7061, 0.66589
Dipole moment mu (Debye): 2.4617
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1745.8185
Zero-point vibrational energy (Hartree): 0.179096
Internal energy at 0 K (Hartree): -461.32784
Internal energy at 298.15 K (Hartree): -461.317114
Enthalpy at 298.15 K (Hartree): -461.31617
Free energy at 298.15 K (Hartree): -461.364413
Heat capacity at 298.15 K (cal/mol K): 37.674
Atomization energy at 0 K (kcal/mol): -1914.0248142551
Atomization energy at 298.15 K (kcal/mol): -1925.957525399
Atomization enthalpy at 298.15 K (kcal/mol): -1937.812425427
Atomization free energy at 298.15 K (kcal/mol): -1773.8367936191