Molecule SMILES: CC1=C(CCC1)C2CC2
Rotational constants A, B, C (GHz): 2.58222, 1.23241, 0.91708
Dipole moment mu (Debye): 0.1908
Isotropic polarizability alpha (Bohr^3): 95.15
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1373.8095
Zero-point vibrational energy (Hartree): 0.206696
Internal energy at 0 K (Hartree): -351.170334
Internal energy at 298.15 K (Hartree): -351.161084
Enthalpy at 298.15 K (Hartree): -351.16014
Free energy at 298.15 K (Hartree): -351.204556
Heat capacity at 298.15 K (cal/mol K): 35.328
Atomization energy at 0 K (kcal/mol): -2224.8733200761
Atomization energy at 298.15 K (kcal/mol): -2239.5112225191
Atomization enthalpy at 298.15 K (kcal/mol): -2252.552114557
Atomization free energy at 298.15 K (kcal/mol): -2070.6071350251