Molecule SMILES: OC1(CCC2CC12)C=O
Rotational constants A, B, C (GHz): 2.95836, 1.33646, 1.2317
Dipole moment mu (Debye): 2.5578
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1093.2775
Zero-point vibrational energy (Hartree): 0.15948
Internal energy at 0 K (Hartree): -423.038004
Internal energy at 298.15 K (Hartree): -423.029853
Enthalpy at 298.15 K (Hartree): -423.028908
Free energy at 298.15 K (Hartree): -423.070573
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -1869.1685884081
Atomization energy at 298.15 K (kcal/mol): -1880.940657248
Atomization enthalpy at 298.15 K (kcal/mol): -1891.608937757
Atomization free energy at 298.15 K (kcal/mol): -1740.0950071801