Molecule SMILES: CC1C2COC1C2C=O
Rotational constants A, B, C (GHz): 2.80548, 1.44067, 1.19285
Dipole moment mu (Debye): 2.198
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1094.5296
Zero-point vibrational energy (Hartree): 0.159381
Internal energy at 0 K (Hartree): -423.010466
Internal energy at 298.15 K (Hartree): -423.002308
Enthalpy at 298.15 K (Hartree): -423.001364
Free energy at 298.15 K (Hartree): -423.043493
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -1851.8882455661
Atomization energy at 298.15 K (kcal/mol): -1863.6559218431
Atomization enthalpy at 298.15 K (kcal/mol): -1874.3248298611
Atomization free energy at 298.15 K (kcal/mol): -1723.10206346