Molecule SMILES: CC1CCCCC1C#C
Rotational constants A, B, C (GHz): 1.92922, 1.60565, 1.15738
Dipole moment mu (Debye): 0.5643
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1214.0246
Zero-point vibrational energy (Hartree): 0.20671
Internal energy at 0 K (Hartree): -351.154616
Internal energy at 298.15 K (Hartree): -351.145425
Enthalpy at 298.15 K (Hartree): -351.144481
Free energy at 298.15 K (Hartree): -351.187884
Heat capacity at 298.15 K (cal/mol K): 36.499
Atomization energy at 0 K (kcal/mol): -2215.010133614
Atomization energy at 298.15 K (kcal/mol): -2229.6850590881
Atomization enthalpy at 298.15 K (kcal/mol): -2242.725951126
Atomization free energy at 298.15 K (kcal/mol): -2060.1453049771