Molecule SMILES: CC12C3OC1CC23O
Rotational constants A, B, C (GHz): 2.76326, 2.47422, 1.85108
Dipole moment mu (Debye): 0.872
Isotropic polarizability alpha (Bohr^3): 64
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 787.1794
Zero-point vibrational energy (Hartree): 0.129743
Internal energy at 0 K (Hartree): -383.667613
Internal energy at 298.15 K (Hartree): -383.660502
Enthalpy at 298.15 K (Hartree): -383.659558
Free energy at 298.15 K (Hartree): -383.698479
Heat capacity at 298.15 K (cal/mol K): 27.733
Atomization energy at 0 K (kcal/mol): -1540.9355732511
Atomization energy at 298.15 K (kcal/mol): -1550.69396571
Atomization enthalpy at 298.15 K (kcal/mol): -1559.584513222
Atomization free energy at 298.15 K (kcal/mol): -1433.291424373