Molecule SMILES: CC1(CC1)C1OC1C=O
Rotational constants A, B, C (GHz): 2.55898, 1.32204, 1.22011
Dipole moment mu (Debye): 2.9574
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1134.8902
Zero-point vibrational energy (Hartree): 0.156502
Internal energy at 0 K (Hartree): -422.995472
Internal energy at 298.15 K (Hartree): -422.986291
Enthalpy at 298.15 K (Hartree): -422.985347
Free energy at 298.15 K (Hartree): -423.029988
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1842.4793756201
Atomization energy at 298.15 K (kcal/mol): -1853.6051101901
Atomization enthalpy at 298.15 K (kcal/mol): -1864.274018208
Atomization free energy at 298.15 K (kcal/mol): -1714.6275544151