Molecule SMILES: C1CC2C=CCC12
Rotational constants A, B, C (GHz): 4.7092, 2.92493, 2.20415
Dipole moment mu (Debye): 0.154
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 655.5053
Zero-point vibrational energy (Hartree): 0.151198
Internal energy at 0 K (Hartree): -272.586248
Internal energy at 298.15 K (Hartree): -272.580455
Enthalpy at 298.15 K (Hartree): -272.579511
Free energy at 298.15 K (Hartree): -272.615671
Heat capacity at 298.15 K (cal/mol K): 23.235
Atomization energy at 0 K (kcal/mol): -1666.735440026
Atomization energy at 298.15 K (kcal/mol): -1678.2100696
Atomization enthalpy at 298.15 K (kcal/mol): -1687.694240626
Atomization free energy at 298.15 K (kcal/mol): -1554.4539996381