Molecule SMILES: N=C1C(OC=O)C2CN12
Rotational constants A, B, C (GHz): 3.41903, 1.07884, 0.90769
Dipole moment mu (Debye): 2.6994
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1240.6118
Zero-point vibrational energy (Hartree): 0.111916
Internal energy at 0 K (Hartree): -453.909874
Internal energy at 298.15 K (Hartree): -453.901922
Enthalpy at 298.15 K (Hartree): -453.900977
Free energy at 298.15 K (Hartree): -453.943504
Heat capacity at 298.15 K (cal/mol K): 28.439
Atomization energy at 0 K (kcal/mol): -1491.900137464
Atomization energy at 298.15 K (kcal/mol): -1500.241614601
Atomization enthalpy at 298.15 K (kcal/mol): -1508.53791109
Atomization free energy at 298.15 K (kcal/mol): -1389.618052991