Molecule SMILES: CC1C2OC1C2C=O
Rotational constants A, B, C (GHz): 3.83537, 1.69998, 1.38047
Dipole moment mu (Debye): 1.1807
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 911.907
Zero-point vibrational energy (Hartree): 0.128927
Internal energy at 0 K (Hartree): -383.672785
Internal energy at 298.15 K (Hartree): -383.665413
Enthalpy at 298.15 K (Hartree): -383.664468
Free energy at 298.15 K (Hartree): -383.704562
Heat capacity at 298.15 K (cal/mol K): 27.357
Atomization energy at 0 K (kcal/mol): -1544.181049799
Atomization energy at 298.15 K (kcal/mol): -1553.775662409
Atomization enthalpy at 298.15 K (kcal/mol): -1562.665582412
Atomization free energy at 298.15 K (kcal/mol): -1437.10856162