Molecule SMILES: C#CCNc1cnoc1
Rotational constants A, B, C (GHz): 3.7294, 1.03766, 0.9017
Dipole moment mu (Debye): 3.7935
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1256.5212
Zero-point vibrational energy (Hartree): 0.112533
Internal energy at 0 K (Hartree): -416.745126
Internal energy at 298.15 K (Hartree): -416.736999
Enthalpy at 298.15 K (Hartree): -416.736055
Free energy at 298.15 K (Hartree): -416.778779
Heat capacity at 298.15 K (cal/mol K): 29.79
Atomization energy at 0 K (kcal/mol): -1525.1951374951
Atomization energy at 298.15 K (kcal/mol): -1533.4274280661
Atomization enthalpy at 298.15 K (kcal/mol): -1541.724352064
Atomization free energy at 298.15 K (kcal/mol): -1423.183509401