Molecule SMILES: OC1CNC1=NCC=O
Rotational constants A, B, C (GHz): 4.10321, 0.75093, 0.66728
Dipole moment mu (Debye): 3.4397
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1623.2698
Zero-point vibrational energy (Hartree): 0.133453
Internal energy at 0 K (Hartree): -455.128845
Internal energy at 298.15 K (Hartree): -455.119141
Enthalpy at 298.15 K (Hartree): -455.118196
Free energy at 298.15 K (Hartree): -455.165494
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -1628.963790789
Atomization energy at 298.15 K (kcal/mol): -1637.982977646
Atomization enthalpy at 298.15 K (kcal/mol): -1647.465266145
Atomization free energy at 298.15 K (kcal/mol): -1515.205194215