Molecule SMILES: C1CC2CC1CCC=C2
Rotational constants A, B, C (GHz): 2.19507, 1.90167, 1.45469
Dipole moment mu (Debye): 0.3096
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1046.3038
Zero-point vibrational energy (Hartree): 0.210912
Internal energy at 0 K (Hartree): -351.183163
Internal energy at 298.15 K (Hartree): -351.175632
Enthalpy at 298.15 K (Hartree): -351.174687
Free energy at 298.15 K (Hartree): -351.214719
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -2232.923633037
Atomization energy at 298.15 K (kcal/mol): -2248.6402234511
Atomization enthalpy at 298.15 K (kcal/mol): -2261.68048798
Atomization free energy at 298.15 K (kcal/mol): -2076.9845089921