Molecule SMILES: CC(CO)COC1CC1
Rotational constants A, B, C (GHz): 4.86751, 0.62727, 0.60285
Dipole moment mu (Debye): 2.245
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1916.6287
Zero-point vibrational energy (Hartree): 0.203255
Internal energy at 0 K (Hartree): -425.397587
Internal energy at 298.15 K (Hartree): -425.38677
Enthalpy at 298.15 K (Hartree): -425.385825
Free energy at 298.15 K (Hartree): -425.434619
Heat capacity at 298.15 K (cal/mol K): 38.718
Atomization energy at 0 K (kcal/mol): -2094.124917327
Atomization energy at 298.15 K (kcal/mol): -2107.778258149
Atomization enthalpy at 298.15 K (kcal/mol): -2120.818522678
Atomization free energy at 298.15 K (kcal/mol): -1941.109985222