Molecule SMILES: CC1C=CCCC2CC12
Rotational constants A, B, C (GHz): 2.04793, 1.80993, 1.19686
Dipole moment mu (Debye): 0.1499
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1153.4636
Zero-point vibrational energy (Hartree): 0.208416
Internal energy at 0 K (Hartree): -351.153693
Internal energy at 298.15 K (Hartree): -351.145293
Enthalpy at 298.15 K (Hartree): -351.144349
Free energy at 298.15 K (Hartree): -351.186152
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -2214.430942807
Atomization energy at 298.15 K (kcal/mol): -2229.6022279001
Atomization enthalpy at 298.15 K (kcal/mol): -2242.643119938
Atomization free energy at 298.15 K (kcal/mol): -2059.0584593891