Molecule SMILES: CC1=CCCCC2CC12
Rotational constants A, B, C (GHz): 2.25984, 1.58642, 1.16385
Dipole moment mu (Debye): 0.3724
Isotropic polarizability alpha (Bohr^3): 91.2
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1190.3237
Zero-point vibrational energy (Hartree): 0.208272
Internal energy at 0 K (Hartree): -351.155809
Internal energy at 298.15 K (Hartree): -351.147147
Enthalpy at 298.15 K (Hartree): -351.146203
Free energy at 298.15 K (Hartree): -351.18878
Heat capacity at 298.15 K (cal/mol K): 34.527
Atomization energy at 0 K (kcal/mol): -2215.758751851
Atomization energy at 298.15 K (kcal/mol): -2230.7656295861
Atomization enthalpy at 298.15 K (kcal/mol): -2243.806521624
Atomization free energy at 298.15 K (kcal/mol): -2060.7075530411