Molecule SMILES: CC12OCC1C(O)C=C2
Rotational constants A, B, C (GHz): 2.83034, 1.53098, 1.25035
Dipole moment mu (Debye): 0.9495
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1060.6001
Zero-point vibrational energy (Hartree): 0.159378
Internal energy at 0 K (Hartree): -423.017923
Internal energy at 298.15 K (Hartree): -423.009662
Enthalpy at 298.15 K (Hartree): -423.008718
Free energy at 298.15 K (Hartree): -423.050598
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -1856.5675801791
Atomization energy at 298.15 K (kcal/mol): -1868.2706230291
Atomization enthalpy at 298.15 K (kcal/mol): -1878.939531047
Atomization free energy at 298.15 K (kcal/mol): -1727.560514905