Molecule SMILES: CC1=CCC2C1C2(C)C
Rotational constants A, B, C (GHz): 2.4637, 1.3923, 1.18594
Dipole moment mu (Debye): 0.1873
Isotropic polarizability alpha (Bohr^3): 91.9
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1215.6505
Zero-point vibrational energy (Hartree): 0.205357
Internal energy at 0 K (Hartree): -351.171906
Internal energy at 298.15 K (Hartree): -351.162572
Enthalpy at 298.15 K (Hartree): -351.161628
Free energy at 298.15 K (Hartree): -351.205108
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -2225.859764224
Atomization energy at 298.15 K (kcal/mol): -2240.4449559111
Atomization enthalpy at 298.15 K (kcal/mol): -2253.485847949
Atomization free energy at 298.15 K (kcal/mol): -2070.9535199931