Molecule SMILES: O=C1C=CCCC2CC12
Rotational constants A, B, C (GHz): 2.35427, 1.71923, 1.18204
Dipole moment mu (Debye): 3.9381
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1083.0451
Zero-point vibrational energy (Hartree): 0.16183
Internal energy at 0 K (Hartree): -385.911305
Internal energy at 298.15 K (Hartree): -385.903687
Enthalpy at 298.15 K (Hartree): -385.902743
Free energy at 298.15 K (Hartree): -385.943375
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1926.3396783801
Atomization energy at 298.15 K (kcal/mol): -1938.446837026
Atomization enthalpy at 298.15 K (kcal/mol): -1949.115745044
Atomization free energy at 298.15 K (kcal/mol): -1797.208993833