Molecule SMILES: CC1OC2CCC2C1=O
Rotational constants A, B, C (GHz): 2.44739, 1.6869, 1.25847
Dipole moment mu (Debye): 1.7535
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1061.1337
Zero-point vibrational energy (Hartree): 0.159157
Internal energy at 0 K (Hartree): -423.041909
Internal energy at 298.15 K (Hartree): -423.033596
Enthalpy at 298.15 K (Hartree): -423.032652
Free energy at 298.15 K (Hartree): -423.075869
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1871.619011053
Atomization energy at 298.15 K (kcal/mol): -1883.289423435
Atomization enthalpy at 298.15 K (kcal/mol): -1893.958331453
Atomization free energy at 298.15 K (kcal/mol): -1743.4182948441