Molecule SMILES: C1C2C1C1CC2C11CO1
Rotational constants A, B, C (GHz): 2.95641, 1.85061, 1.50279
Dipole moment mu (Debye): 1.8428
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 937.4339
Zero-point vibrational energy (Hartree): 0.161492
Internal energy at 0 K (Hartree): -385.825257
Internal energy at 298.15 K (Hartree): -385.818619
Enthalpy at 298.15 K (Hartree): -385.817674
Free energy at 298.15 K (Hartree): -385.855797
Heat capacity at 298.15 K (cal/mol K): 28.534
Atomization energy at 0 K (kcal/mol): -1872.3437839481
Atomization energy at 298.15 K (kcal/mol): -1885.0659014141
Atomization enthalpy at 298.15 K (kcal/mol): -1895.734181923
Atomization free energy at 298.15 K (kcal/mol): -1742.2530106311