Molecule SMILES: O=C1CC23CCC2C1C3
Rotational constants A, B, C (GHz): 3.20671, 1.51218, 1.40172
Dipole moment mu (Debye): 3.2607
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 999.4764
Zero-point vibrational energy (Hartree): 0.161299
Internal energy at 0 K (Hartree): -385.825009
Internal energy at 298.15 K (Hartree): -385.818205
Enthalpy at 298.15 K (Hartree): -385.817261
Free energy at 298.15 K (Hartree): -385.855898
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1872.1881617161
Atomization energy at 298.15 K (kcal/mol): -1884.8061126881
Atomization enthalpy at 298.15 K (kcal/mol): -1895.475020706
Atomization free energy at 298.15 K (kcal/mol): -1742.3163890401