Molecule SMILES: CC#CC1=NCCO1
Rotational constants A, B, C (GHz): 7.71003, 0.99983, 0.89999
Dipole moment mu (Debye): 1.1069
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1275.402
Zero-point vibrational energy (Hartree): 0.118753
Internal energy at 0 K (Hartree): -362.655752
Internal energy at 298.15 K (Hartree): -362.647501
Enthalpy at 298.15 K (Hartree): -362.646557
Free energy at 298.15 K (Hartree): -362.691356
Heat capacity at 298.15 K (cal/mol K): 27.366
Atomization energy at 0 K (kcal/mol): -1521.564370421
Atomization energy at 298.15 K (kcal/mol): -1529.718849876
Atomization enthalpy at 298.15 K (kcal/mol): -1538.016401383
Atomization free energy at 298.15 K (kcal/mol): -1423.526756824