Molecule SMILES: CCC#Cc1ncco1
Rotational constants A, B, C (GHz): 6.73286, 0.6825, 0.62447
Dipole moment mu (Debye): 1.4217
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1762.0146
Zero-point vibrational energy (Hartree): 0.124674
Internal energy at 0 K (Hartree): -400.760173
Internal energy at 298.15 K (Hartree): -400.751667
Enthalpy at 298.15 K (Hartree): -400.750723
Free energy at 298.15 K (Hartree): -400.795072
Heat capacity at 298.15 K (cal/mol K): 29.897
Atomization energy at 0 K (kcal/mol): -1683.241436762
Atomization energy at 298.15 K (kcal/mol): -1692.1250816751
Atomization enthalpy at 298.15 K (kcal/mol): -1701.015001678
Atomization free energy at 298.15 K (kcal/mol): -1575.6343109151