Molecule SMILES: N=C1NC=C(C#C)C1=O
Rotational constants A, B, C (GHz): 3.69284, 1.28126, 0.95123
Dipole moment mu (Debye): 6.1779
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1353
Electronic spatial extent r2 (Bohr^2): 1136.7077
Zero-point vibrational energy (Hartree): 0.088658
Internal energy at 0 K (Hartree): -415.607046
Internal energy at 298.15 K (Hartree): -415.598965
Enthalpy at 298.15 K (Hartree): -415.598021
Free energy at 298.15 K (Hartree): -415.639857
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1438.891314689
Atomization energy at 298.15 K (kcal/mol): -1445.3753651861
Atomization enthalpy at 298.15 K (kcal/mol): -1452.486297174
Atomization free energy at 298.15 K (kcal/mol): -1349.722285789