Molecule SMILES: O=C1CC2CCC2C=C1
Rotational constants A, B, C (GHz): 3.31078, 1.36891, 1.06161
Dipole moment mu (Debye): 3.7242
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1138.8154
Zero-point vibrational energy (Hartree): 0.161805
Internal energy at 0 K (Hartree): -385.917376
Internal energy at 298.15 K (Hartree): -385.909945
Enthalpy at 298.15 K (Hartree): -385.909001
Free energy at 298.15 K (Hartree): -385.94935
Heat capacity at 298.15 K (cal/mol K): 29.602
Atomization energy at 0 K (kcal/mol): -1930.149285519
Atomization energy at 298.15 K (kcal/mol): -1942.373788348
Atomization enthalpy at 298.15 K (kcal/mol): -1953.042696366
Atomization free energy at 298.15 K (kcal/mol): -1800.9583601081