Molecule SMILES: N=C1NC2C(OC12)C#N
Rotational constants A, B, C (GHz): 5.58232, 1.0537, 0.96242
Dipole moment mu (Debye): 4.3481
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1156.3429
Zero-point vibrational energy (Hartree): 0.101767
Internal energy at 0 K (Hartree): -432.83043
Internal energy at 298.15 K (Hartree): -432.823011
Enthalpy at 298.15 K (Hartree): -432.822067
Free energy at 298.15 K (Hartree): -432.862687
Heat capacity at 298.15 K (cal/mol K): 27.504
Atomization energy at 0 K (kcal/mol): -1430.119993887
Atomization energy at 298.15 K (kcal/mol): -1437.907380577
Atomization enthalpy at 298.15 K (kcal/mol): -1445.61130857
Atomization free energy at 298.15 K (kcal/mol): -1333.609737196