Molecule SMILES: COCC1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.0884, 1.01656, 0.8432
Dipole moment mu (Debye): 2.7583
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1400.8727
Zero-point vibrational energy (Hartree): 0.158084
Internal energy at 0 K (Hartree): -423.001443
Internal energy at 298.15 K (Hartree): -422.992498
Enthalpy at 298.15 K (Hartree): -422.991554
Free energy at 298.15 K (Hartree): -423.035997
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1846.2262318591
Atomization energy at 298.15 K (kcal/mol): -1857.500058553
Atomization enthalpy at 298.15 K (kcal/mol): -1868.168966571
Atomization free energy at 298.15 K (kcal/mol): -1718.398255996