Molecule SMILES: ON=C1CC=C2CCC12
Rotational constants A, B, C (GHz): 3.62776, 1.22194, 0.96824
Dipole moment mu (Debye): 0.7982
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1206.033
Zero-point vibrational energy (Hartree): 0.148213
Internal energy at 0 K (Hartree): -401.891221
Internal energy at 298.15 K (Hartree): -401.883391
Enthalpy at 298.15 K (Hartree): -401.882446
Free energy at 298.15 K (Hartree): -401.923599
Heat capacity at 298.15 K (cal/mol K): 30.716
Atomization energy at 0 K (kcal/mol): -1765.13261628
Atomization energy at 298.15 K (kcal/mol): -1776.2175627651
Atomization enthalpy at 298.15 K (kcal/mol): -1786.292847269
Atomization free energy at 298.15 K (kcal/mol): -1642.572578472