Molecule SMILES: CC1C2CCOC2C1=O
Rotational constants A, B, C (GHz): 2.35204, 1.73253, 1.29286
Dipole moment mu (Debye): 3.4385
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1044.6961
Zero-point vibrational energy (Hartree): 0.160003
Internal energy at 0 K (Hartree): -423.038563
Internal energy at 298.15 K (Hartree): -423.030436
Enthalpy at 298.15 K (Hartree): -423.029491
Free energy at 298.15 K (Hartree): -423.071538
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1869.5193659391
Atomization energy at 298.15 K (kcal/mol): -1881.3064949951
Atomization enthalpy at 298.15 K (kcal/mol): -1891.974775504
Atomization free energy at 298.15 K (kcal/mol): -1740.700553365