Molecule SMILES: CC1C2OC2C=C1C=O
Rotational constants A, B, C (GHz): 3.14021, 1.40055, 1.06847
Dipole moment mu (Debye): 2.8298
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1105.0831
Zero-point vibrational energy (Hartree): 0.135549
Internal energy at 0 K (Hartree): -421.829324
Internal energy at 298.15 K (Hartree): -421.821393
Enthalpy at 298.15 K (Hartree): -421.820449
Free energy at 298.15 K (Hartree): -421.861793
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1738.5626302021
Atomization energy at 298.15 K (kcal/mol): -1748.695645534
Atomization enthalpy at 298.15 K (kcal/mol): -1758.178561542
Atomization free energy at 298.15 K (kcal/mol): -1622.797259846