Molecule SMILES: CC1OC2(CC2)C1C=O
Rotational constants A, B, C (GHz): 2.08761, 1.54464, 1.02312
Dipole moment mu (Debye): 1.418
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1205.6631
Zero-point vibrational energy (Hartree): 0.156848
Internal energy at 0 K (Hartree): -423.002142
Internal energy at 298.15 K (Hartree): -422.993069
Enthalpy at 298.15 K (Hartree): -422.992125
Free energy at 298.15 K (Hartree): -423.036785
Heat capacity at 298.15 K (cal/mol K): 33.38
Atomization energy at 0 K (kcal/mol): -1846.6648606501
Atomization energy at 298.15 K (kcal/mol): -1857.858366192
Atomization enthalpy at 298.15 K (kcal/mol): -1868.52727421
Atomization free energy at 298.15 K (kcal/mol): -1718.8927330881