Molecule SMILES: CC12OC1C(C=O)C=C2
Rotational constants A, B, C (GHz): 4.21178, 1.13042, 0.99172
Dipole moment mu (Debye): 3.4112
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1194.3834
Zero-point vibrational energy (Hartree): 0.134403
Internal energy at 0 K (Hartree): -421.825891
Internal energy at 298.15 K (Hartree): -421.817654
Enthalpy at 298.15 K (Hartree): -421.81671
Free energy at 298.15 K (Hartree): -421.859009
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1736.4083918051
Atomization energy at 298.15 K (kcal/mol): -1746.3493893831
Atomization enthalpy at 298.15 K (kcal/mol): -1755.832305391
Atomization free energy at 298.15 K (kcal/mol): -1621.0502747901