Molecule SMILES: O=CC12OC3C1C=CC23
Rotational constants A, B, C (GHz): 3.32499, 1.55387, 1.33626
Dipole moment mu (Debye): 4.2048
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 952.7302
Zero-point vibrational energy (Hartree): 0.11176
Internal energy at 0 K (Hartree): -420.546436
Internal energy at 298.15 K (Hartree): -420.539547
Enthalpy at 298.15 K (Hartree): -420.538602
Free energy at 298.15 K (Hartree): -420.577947
Heat capacity at 298.15 K (cal/mol K): 26.867
Atomization energy at 0 K (kcal/mol): -1561.3904841241
Atomization energy at 298.15 K (kcal/mol): -1570.4002583461
Atomization enthalpy at 298.15 K (kcal/mol): -1578.6965548351
Atomization free energy at 298.15 K (kcal/mol): -1458.394921918