Molecule SMILES: CC1CC1CCCC#C
Rotational constants A, B, C (GHz): 5.17298, 0.55253, 0.52548
Dipole moment mu (Debye): 0.9355
Isotropic polarizability alpha (Bohr^3): 93.1
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 2136.3263
Zero-point vibrational energy (Hartree): 0.203687
Internal energy at 0 K (Hartree): -351.116985
Internal energy at 298.15 K (Hartree): -351.106351
Enthalpy at 298.15 K (Hartree): -351.105406
Free energy at 298.15 K (Hartree): -351.153532
Heat capacity at 298.15 K (cal/mol K): 38.911
Atomization energy at 0 K (kcal/mol): -2191.396342435
Atomization energy at 298.15 K (kcal/mol): -2205.1657724221
Atomization enthalpy at 298.15 K (kcal/mol): -2218.206036951
Atomization free energy at 298.15 K (kcal/mol): -2038.589115809