Molecule SMILES: NC1C(OC1=N)C#C
Rotational constants A, B, C (GHz): 3.66312, 1.55242, 1.19756
Dipole moment mu (Debye): 1.2495
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 975.5019
Zero-point vibrational energy (Hartree): 0.106521
Internal energy at 0 K (Hartree): -378.671349
Internal energy at 298.15 K (Hartree): -378.663445
Enthalpy at 298.15 K (Hartree): -378.662501
Free energy at 298.15 K (Hartree): -378.703754
Heat capacity at 298.15 K (cal/mol K): 28.732
Atomization energy at 0 K (kcal/mol): -1382.74745695
Atomization energy at 298.15 K (kcal/mol): -1390.230501775
Atomization enthalpy at 298.15 K (kcal/mol): -1397.935057277
Atomization free energy at 298.15 K (kcal/mol): -1289.079816029