Molecule SMILES: O=C1CC2=CCC3C1C23
Rotational constants A, B, C (GHz): 3.14097, 1.68467, 1.47419
Dipole moment mu (Debye): 2.8342
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 932.0423
Zero-point vibrational energy (Hartree): 0.138141
Internal energy at 0 K (Hartree): -384.674492
Internal energy at 298.15 K (Hartree): -384.667968
Enthalpy at 298.15 K (Hartree): -384.667024
Free energy at 298.15 K (Hartree): -384.705268
Heat capacity at 298.15 K (cal/mol K): 27.046
Atomization energy at 0 K (kcal/mol): -1778.080009477
Atomization energy at 298.15 K (kcal/mol): -1789.096557481
Atomization enthalpy at 298.15 K (kcal/mol): -1798.579473489
Atomization free energy at 298.15 K (kcal/mol): -1661.508290056