Molecule SMILES: O=CC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.64905, 1.47783, 1.42077
Dipole moment mu (Debye): 3.0819
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 933.8208
Zero-point vibrational energy (Hartree): 0.155836
Internal energy at 0 K (Hartree): -347.804428
Internal energy at 298.15 K (Hartree): -347.797661
Enthalpy at 298.15 K (Hartree): -347.796717
Free energy at 298.15 K (Hartree): -347.835729
Heat capacity at 298.15 K (cal/mol K): 26.46
Atomization energy at 0 K (kcal/mol): -1763.121449935
Atomization energy at 298.15 K (kcal/mol): -1774.8734384871
Atomization enthalpy at 298.15 K (kcal/mol): -1784.949978009
Atomization free energy at 298.15 K (kcal/mol): -1642.6353293721