Molecule SMILES: OC1CC=C2CCC12
Rotational constants A, B, C (GHz): 3.3705, 2.1297, 1.58123
Dipole moment mu (Debye): 1.3674
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 853.29
Zero-point vibrational energy (Hartree): 0.15544
Internal energy at 0 K (Hartree): -347.784399
Internal energy at 298.15 K (Hartree): -347.777483
Enthalpy at 298.15 K (Hartree): -347.776539
Free energy at 298.15 K (Hartree): -347.815191
Heat capacity at 298.15 K (cal/mol K): 27.867
Atomization energy at 0 K (kcal/mol): -1750.553072174
Atomization energy at 298.15 K (kcal/mol): -1762.2115618851
Atomization enthalpy at 298.15 K (kcal/mol): -1772.288101407
Atomization free energy at 298.15 K (kcal/mol): -1629.7475495301