Molecule SMILES: CC12CCC1=CCCO2
Rotational constants A, B, C (GHz): 2.50531, 1.68591, 1.33388
Dipole moment mu (Debye): 1.0392
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1068.3104
Zero-point vibrational energy (Hartree): 0.183544
Internal energy at 0 K (Hartree): -387.086026
Internal energy at 298.15 K (Hartree): -387.077889
Enthalpy at 298.15 K (Hartree): -387.076945
Free energy at 298.15 K (Hartree): -387.11818
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -2035.6360584551
Atomization energy at 298.15 K (kcal/mol): -2049.1946454181
Atomization enthalpy at 298.15 K (kcal/mol): -2061.049545446
Atomization free energy at 298.15 K (kcal/mol): -1893.1871228921