Molecule SMILES: CC1(C)C=CCC11CO1
Rotational constants A, B, C (GHz): 2.07432, 1.86353, 1.3711
Dipole moment mu (Debye): 1.6842
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1064.8666
Zero-point vibrational energy (Hartree): 0.181455
Internal energy at 0 K (Hartree): -387.08859
Internal energy at 298.15 K (Hartree): -387.07975
Enthalpy at 298.15 K (Hartree): -387.078806
Free energy at 298.15 K (Hartree): -387.121538
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -2037.2449915311
Atomization energy at 298.15 K (kcal/mol): -2050.3624396671
Atomization enthalpy at 298.15 K (kcal/mol): -2062.217339695
Atomization free energy at 298.15 K (kcal/mol): -1895.2942981141