Molecule SMILES: CC1(O)C2CC1C2C=O
Rotational constants A, B, C (GHz): 2.84666, 1.50605, 1.1794
Dipole moment mu (Debye): 3.0135
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1086.4163
Zero-point vibrational energy (Hartree): 0.157502
Internal energy at 0 K (Hartree): -422.979896
Internal energy at 298.15 K (Hartree): -422.97137
Enthalpy at 298.15 K (Hartree): -422.970426
Free energy at 298.15 K (Hartree): -423.012707
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1832.7052954361
Atomization energy at 298.15 K (kcal/mol): -1844.242048401
Atomization enthalpy at 298.15 K (kcal/mol): -1854.910956419
Atomization free energy at 298.15 K (kcal/mol): -1703.7835713861