Molecule SMILES: C#CC1=CCCC11CN1
Rotational constants A, B, C (GHz): 2.39879, 1.67226, 1.07752
Dipole moment mu (Debye): 1.2975
Isotropic polarizability alpha (Bohr^3): 88
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1125.9338
Zero-point vibrational energy (Hartree): 0.147981
Internal energy at 0 K (Hartree): -364.774216
Internal energy at 298.15 K (Hartree): -364.765907
Enthalpy at 298.15 K (Hartree): -364.764963
Free energy at 298.15 K (Hartree): -364.807464
Heat capacity at 298.15 K (cal/mol K): 31.96
Atomization energy at 0 K (kcal/mol): -1828.3867784981
Atomization energy at 298.15 K (kcal/mol): -1839.1717756811
Atomization enthalpy at 298.15 K (kcal/mol): -1849.247687694
Atomization free energy at 298.15 K (kcal/mol): -1706.6286971921