Molecule SMILES: N=C1OCC2(NC12)C#C
Rotational constants A, B, C (GHz): 3.98761, 1.20064, 1.09026
Dipole moment mu (Debye): 3.2651
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1103.6258
Zero-point vibrational energy (Hartree): 0.11324
Internal energy at 0 K (Hartree): -416.76012
Internal energy at 298.15 K (Hartree): -416.752506
Enthalpy at 298.15 K (Hartree): -416.751562
Free energy at 298.15 K (Hartree): -416.792214
Heat capacity at 298.15 K (cal/mol K): 29.252
Atomization energy at 0 K (kcal/mol): -1534.604007441
Atomization energy at 298.15 K (kcal/mol): -1543.158210129
Atomization enthalpy at 298.15 K (kcal/mol): -1551.455134127
Atomization free energy at 298.15 K (kcal/mol): -1431.614092816