Molecule SMILES: CC1(C)CCCC1C#C
Rotational constants A, B, C (GHz): 2.18152, 1.48729, 1.1273
Dipole moment mu (Debye): 0.7104
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1217.7037
Zero-point vibrational energy (Hartree): 0.205043
Internal energy at 0 K (Hartree): -351.148883
Internal energy at 298.15 K (Hartree): -351.139052
Enthalpy at 298.15 K (Hartree): -351.138107
Free energy at 298.15 K (Hartree): -351.182952
Heat capacity at 298.15 K (cal/mol K): 38.171
Atomization energy at 0 K (kcal/mol): -2211.4126245171
Atomization energy at 298.15 K (kcal/mol): -2225.6859442311
Atomization enthalpy at 298.15 K (kcal/mol): -2238.72620876
Atomization free energy at 298.15 K (kcal/mol): -2057.0504305891