Molecule SMILES: O1C2C3C4C3C3C4C1C23
Rotational constants A, B, C (GHz): 3.22344, 2.33538, 2.08185
Dipole moment mu (Debye): 1.8154
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 754.7958
Zero-point vibrational energy (Hartree): 0.139977
Internal energy at 0 K (Hartree): -384.621997
Internal energy at 298.15 K (Hartree): -384.61689
Enthalpy at 298.15 K (Hartree): -384.615946
Free energy at 298.15 K (Hartree): -384.651085
Heat capacity at 298.15 K (cal/mol K): 23.56
Atomization energy at 0 K (kcal/mol): -1745.1389245221
Atomization energy at 298.15 K (kcal/mol): -1757.044652779
Atomization enthalpy at 298.15 K (kcal/mol): -1766.527568787
Atomization free energy at 298.15 K (kcal/mol): -1627.507969909