Molecule SMILES: CCC12CC1(CO2)C=O
Rotational constants A, B, C (GHz): 2.39945, 1.38753, 1.04902
Dipole moment mu (Debye): 1.5451
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1203.8936
Zero-point vibrational energy (Hartree): 0.157244
Internal energy at 0 K (Hartree): -423.004513
Internal energy at 298.15 K (Hartree): -422.995432
Enthalpy at 298.15 K (Hartree): -422.994488
Free energy at 298.15 K (Hartree): -423.038764
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1848.152684489
Atomization energy at 298.15 K (kcal/mol): -1859.3411699591
Atomization enthalpy at 298.15 K (kcal/mol): -1870.010077977
Atomization free energy at 298.15 K (kcal/mol): -1720.1345733991