Molecule SMILES: CC1(O)C2CC2C1C=O
Rotational constants A, B, C (GHz): 2.13636, 1.63639, 1.24727
Dipole moment mu (Debye): 1.6171
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1083.6583
Zero-point vibrational energy (Hartree): 0.156595
Internal energy at 0 K (Hartree): -423.003349
Internal energy at 298.15 K (Hartree): -422.994291
Enthalpy at 298.15 K (Hartree): -422.993347
Free energy at 298.15 K (Hartree): -423.037255
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1847.4222640131
Atomization energy at 298.15 K (kcal/mol): -1858.62518219
Atomization enthalpy at 298.15 K (kcal/mol): -1869.294090208
Atomization free energy at 298.15 K (kcal/mol): -1719.187662318