Molecule SMILES: CC1CCCC(C)=C1C
Rotational constants A, B, C (GHz): 1.92296, 1.62427, 0.96044
Dipole moment mu (Debye): 0.0598
Isotropic polarizability alpha (Bohr^3): 96.46
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1348.3253
Zero-point vibrational energy (Hartree): 0.229411
Internal energy at 0 K (Hartree): -352.393165
Internal energy at 298.15 K (Hartree): -352.383178
Enthalpy at 298.15 K (Hartree): -352.382234
Free energy at 298.15 K (Hartree): -352.42745
Heat capacity at 298.15 K (cal/mol K): 38.658
Atomization energy at 0 K (kcal/mol): -2364.3591581411
Atomization energy at 298.15 K (kcal/mol): -2380.3116919391
Atomization enthalpy at 298.15 K (kcal/mol): -2394.538575987
Atomization free energy at 298.15 K (kcal/mol): -2196.7615443851