Molecule SMILES: N=C1ON=CC=C1C#C
Rotational constants A, B, C (GHz): 3.21222, 1.48542, 1.01572
Dipole moment mu (Debye): 3.136
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 1071.1177
Zero-point vibrational energy (Hartree): 0.088706
Internal energy at 0 K (Hartree): -415.554476
Internal energy at 298.15 K (Hartree): -415.546985
Enthalpy at 298.15 K (Hartree): -415.546041
Free energy at 298.15 K (Hartree): -415.586683
Heat capacity at 298.15 K (cal/mol K): 28.065
Atomization energy at 0 K (kcal/mol): -1405.903166559
Atomization energy at 298.15 K (kcal/mol): -1412.757447366
Atomization enthalpy at 298.15 K (kcal/mol): -1419.868379354
Atomization free energy at 298.15 K (kcal/mol): -1316.355122223