Molecule SMILES: N=C1OC2CNC12C#C
Rotational constants A, B, C (GHz): 2.2735, 1.81678, 1.25428
Dipole moment mu (Debye): 3.3925
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1008.5385
Zero-point vibrational energy (Hartree): 0.112287
Internal energy at 0 K (Hartree): -416.729941
Internal energy at 298.15 K (Hartree): -416.722204
Enthalpy at 298.15 K (Hartree): -416.72126
Free energy at 298.15 K (Hartree): -416.76216
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1515.66641333
Atomization energy at 298.15 K (kcal/mol): -1524.143432411
Atomization enthalpy at 298.15 K (kcal/mol): -1532.440356409
Atomization free energy at 298.15 K (kcal/mol): -1412.75493733