Molecule SMILES: O=CC1=CCCC2CC12
Rotational constants A, B, C (GHz): 2.88095, 1.38917, 1.00556
Dipole moment mu (Debye): 3.539
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1184.4043
Zero-point vibrational energy (Hartree): 0.160874
Internal energy at 0 K (Hartree): -385.911012
Internal energy at 298.15 K (Hartree): -385.903114
Enthalpy at 298.15 K (Hartree): -385.90217
Free energy at 298.15 K (Hartree): -385.943638
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1926.1558182431
Atomization energy at 298.15 K (kcal/mol): -1938.0872743691
Atomization enthalpy at 298.15 K (kcal/mol): -1948.756182387
Atomization free energy at 298.15 K (kcal/mol): -1797.3740287