Molecule SMILES: N=C1NC2(CC2O1)C#N
Rotational constants A, B, C (GHz): 3.83951, 1.27014, 1.08563
Dipole moment mu (Debye): 3.3395
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1068.172
Zero-point vibrational energy (Hartree): 0.102201
Internal energy at 0 K (Hartree): -432.874437
Internal energy at 298.15 K (Hartree): -432.86714
Enthalpy at 298.15 K (Hartree): -432.866196
Free energy at 298.15 K (Hartree): -432.906284
Heat capacity at 298.15 K (cal/mol K): 27.958
Atomization energy at 0 K (kcal/mol): -1457.73478245
Atomization energy at 298.15 K (kcal/mol): -1465.598725238
Atomization enthalpy at 298.15 K (kcal/mol): -1473.302653231
Atomization free energy at 298.15 K (kcal/mol): -1360.967247069