Molecule SMILES: O=CC1C2C3CCC1C23
Rotational constants A, B, C (GHz): 2.83522, 1.65598, 1.433
Dipole moment mu (Debye): 2.6393
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 979.159
Zero-point vibrational energy (Hartree): 0.160906
Internal energy at 0 K (Hartree): -385.880068
Internal energy at 298.15 K (Hartree): -385.872753
Enthalpy at 298.15 K (Hartree): -385.871809
Free energy at 298.15 K (Hartree): -385.91199
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1906.738179747
Atomization energy at 298.15 K (kcal/mol): -1919.03547362
Atomization enthalpy at 298.15 K (kcal/mol): -1929.704381638
Atomization free energy at 298.15 K (kcal/mol): -1777.514623868