Molecule SMILES: OC1(CC11CCC1)C=O
Rotational constants A, B, C (GHz): 3.12121, 1.14929, 1.04332
Dipole moment mu (Debye): 2.6468
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1221.1914
Zero-point vibrational energy (Hartree): 0.15756
Internal energy at 0 K (Hartree): -423.012275
Internal energy at 298.15 K (Hartree): -423.003396
Enthalpy at 298.15 K (Hartree): -423.002452
Free energy at 298.15 K (Hartree): -423.046187
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1853.0234093471
Atomization energy at 298.15 K (kcal/mol): -1864.3386516351
Atomization enthalpy at 298.15 K (kcal/mol): -1875.007559653
Atomization free energy at 298.15 K (kcal/mol): -1724.792572706