Molecule SMILES: N=C1NC(=CO1)C#C
Rotational constants A, B, C (GHz): 6.88567, 1.36194, 1.13704
Dipole moment mu (Debye): 2.8779
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 960.8309
Zero-point vibrational energy (Hartree): 0.083551
Internal energy at 0 K (Hartree): -377.510959
Internal energy at 298.15 K (Hartree): -377.503825
Enthalpy at 298.15 K (Hartree): -377.502881
Free energy at 298.15 K (Hartree): -377.542315
Heat capacity at 298.15 K (cal/mol K): 26.411
Atomization energy at 0 K (kcal/mol): -1282.443908354
Atomization energy at 298.15 K (kcal/mol): -1288.633029621
Atomization enthalpy at 298.15 K (kcal/mol): -1295.151593113
Atomization free energy at 298.15 K (kcal/mol): -1201.488972264