Molecule SMILES: O=CC1C=C2CC3C1C23
Rotational constants A, B, C (GHz): 4.07372, 1.23888, 1.16569
Dipole moment mu (Debye): 3.001
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1075.5775
Zero-point vibrational energy (Hartree): 0.135722
Internal energy at 0 K (Hartree): -384.5903
Internal energy at 298.15 K (Hartree): -384.583123
Enthalpy at 298.15 K (Hartree): -384.582179
Free energy at 298.15 K (Hartree): -384.622361
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1725.2487717491
Atomization energy at 298.15 K (kcal/mol): -1735.855556376
Atomization enthalpy at 298.15 K (kcal/mol): -1745.338472384
Atomization free energy at 298.15 K (kcal/mol): -1609.483401393