Molecule SMILES: O=CC(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 2.02215, 1.42689, 0.90181
Dipole moment mu (Debye): 1.6759
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1294.1832
Zero-point vibrational energy (Hartree): 0.157271
Internal energy at 0 K (Hartree): -422.992522
Internal energy at 298.15 K (Hartree): -422.983327
Enthalpy at 298.15 K (Hartree): -422.982383
Free energy at 298.15 K (Hartree): -423.027645
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -1840.6282240701
Atomization energy at 298.15 K (kcal/mol): -1851.7451735141
Atomization enthalpy at 298.15 K (kcal/mol): -1862.414081532
Atomization free energy at 298.15 K (kcal/mol): -1713.1573008281