Molecule SMILES: N=C1NC(CO1)C#C
Rotational constants A, B, C (GHz): 3.97153, 1.61513, 1.41317
Dipole moment mu (Debye): 3.3138
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 891.3132
Zero-point vibrational energy (Hartree): 0.108362
Internal energy at 0 K (Hartree): -378.702343
Internal energy at 298.15 K (Hartree): -378.695205
Enthalpy at 298.15 K (Hartree): -378.69426
Free energy at 298.15 K (Hartree): -378.733917
Heat capacity at 298.15 K (cal/mol K): 26.648
Atomization energy at 0 K (kcal/mol): -1402.196470896
Atomization energy at 298.15 K (kcal/mol): -1410.160187615
Atomization enthalpy at 298.15 K (kcal/mol): -1417.864115608
Atomization free energy at 298.15 K (kcal/mol): -1308.007369996