Molecule SMILES: CC1OC1C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.51492, 1.27612, 1.10664
Dipole moment mu (Debye): 3.0705
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1192.6176
Zero-point vibrational energy (Hartree): 0.156929
Internal energy at 0 K (Hartree): -423.005375
Internal energy at 298.15 K (Hartree): -422.996175
Enthalpy at 298.15 K (Hartree): -422.995231
Free energy at 298.15 K (Hartree): -423.039805
Heat capacity at 298.15 K (cal/mol K): 33.733
Atomization energy at 0 K (kcal/mol): -1848.6935972471
Atomization energy at 298.15 K (kcal/mol): -1859.807409146
Atomization enthalpy at 298.15 K (kcal/mol): -1870.476317164
Atomization free energy at 298.15 K (kcal/mol): -1720.7878102681