Molecule SMILES: CC12OC(CC=C1)C2O
Rotational constants A, B, C (GHz): 2.29444, 1.79276, 1.606
Dipole moment mu (Debye): 1.8883
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 975.5549
Zero-point vibrational energy (Hartree): 0.159036
Internal energy at 0 K (Hartree): -423.015843
Internal energy at 298.15 K (Hartree): -423.007659
Enthalpy at 298.15 K (Hartree): -423.006715
Free energy at 298.15 K (Hartree): -423.047871
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1855.2623614591
Atomization energy at 298.15 K (kcal/mol): -1867.013722502
Atomization enthalpy at 298.15 K (kcal/mol): -1877.68263052
Atomization free energy at 298.15 K (kcal/mol): -1725.8492978621