Molecule SMILES: O=CC12C3OC1C=CC23
Rotational constants A, B, C (GHz): 3.12482, 1.50064, 1.46266
Dipole moment mu (Debye): 2.8544
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 941.7057
Zero-point vibrational energy (Hartree): 0.112772
Internal energy at 0 K (Hartree): -420.587169
Internal energy at 298.15 K (Hartree): -420.58041
Enthalpy at 298.15 K (Hartree): -420.579466
Free energy at 298.15 K (Hartree): -420.61851
Heat capacity at 298.15 K (cal/mol K): 26.494
Atomization energy at 0 K (kcal/mol): -1586.9508082211
Atomization energy at 298.15 K (kcal/mol): -1596.042158613
Atomization enthalpy at 298.15 K (kcal/mol): -1604.339082611
Atomization free energy at 298.15 K (kcal/mol): -1483.8485694851