Molecule SMILES: CC12CCCC=CC1O2
Rotational constants A, B, C (GHz): 2.69735, 1.57752, 1.22349
Dipole moment mu (Debye): 1.5537
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1108.2544
Zero-point vibrational energy (Hartree): 0.183744
Internal energy at 0 K (Hartree): -387.088608
Internal energy at 298.15 K (Hartree): -387.080245
Enthalpy at 298.15 K (Hartree): -387.079301
Free energy at 298.15 K (Hartree): -387.12101
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -2037.2562866931
Atomization energy at 298.15 K (kcal/mol): -2050.6730566221
Atomization enthalpy at 298.15 K (kcal/mol): -2062.52795665
Atomization free energy at 298.15 K (kcal/mol): -1894.9629733621