Molecule SMILES: N=C1NC(=CC1=O)C#C
Rotational constants A, B, C (GHz): 4.02321, 1.14999, 0.89435
Dipole moment mu (Debye): 4.8016
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0981
HOMO-LUMO gap (Hartree): 0.1385
Electronic spatial extent r2 (Bohr^2): 1191.6464
Zero-point vibrational energy (Hartree): 0.089061
Internal energy at 0 K (Hartree): -415.616183
Internal energy at 298.15 K (Hartree): -415.608277
Enthalpy at 298.15 K (Hartree): -415.607333
Free energy at 298.15 K (Hartree): -415.648859
Heat capacity at 298.15 K (cal/mol K): 29.181
Atomization energy at 0 K (kcal/mol): -1444.624864422
Atomization energy at 298.15 K (kcal/mol): -1451.218728994
Atomization enthalpy at 298.15 K (kcal/mol): -1458.329660982
Atomization free energy at 298.15 K (kcal/mol): -1355.371121807