Molecule SMILES: N=C1CNCC(O1)C#C
Rotational constants A, B, C (GHz): 2.98341, 1.2724, 0.93383
Dipole moment mu (Debye): 3.2613
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1219.4268
Zero-point vibrational energy (Hartree): 0.136836
Internal energy at 0 K (Hartree): -417.969733
Internal energy at 298.15 K (Hartree): -417.96149
Enthalpy at 298.15 K (Hartree): -417.960546
Free energy at 298.15 K (Hartree): -418.002811
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1665.795431544
Atomization energy at 298.15 K (kcal/mol): -1675.7320365591
Atomization enthalpy at 298.15 K (kcal/mol): -1685.214952567
Atomization free energy at 298.15 K (kcal/mol): -1550.052024003