Molecule SMILES: N=C1NC=C(O1)C#C
Rotational constants A, B, C (GHz): 6.51696, 1.40586, 1.1564
Dipole moment mu (Debye): 2.991
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 949.3088
Zero-point vibrational energy (Hartree): 0.083792
Internal energy at 0 K (Hartree): -377.512406
Internal energy at 298.15 K (Hartree): -377.505412
Enthalpy at 298.15 K (Hartree): -377.504467
Free energy at 298.15 K (Hartree): -377.543469
Heat capacity at 298.15 K (cal/mol K): 26.192
Atomization energy at 0 K (kcal/mol): -1283.351913877
Atomization energy at 298.15 K (kcal/mol): -1289.628886404
Atomization enthalpy at 298.15 K (kcal/mol): -1296.146822387
Atomization free energy at 298.15 K (kcal/mol): -1202.21311765