Molecule SMILES: N=CN1CC=CNC1=O
Rotational constants A, B, C (GHz): 3.04149, 1.51595, 1.04541
Dipole moment mu (Debye): 4.8572
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1095.6442
Zero-point vibrational energy (Hartree): 0.12631
Internal energy at 0 K (Hartree): -434.107604
Internal energy at 298.15 K (Hartree): -434.099443
Enthalpy at 298.15 K (Hartree): -434.098499
Free energy at 298.15 K (Hartree): -434.14126
Heat capacity at 298.15 K (cal/mol K): 29.603
Atomization energy at 0 K (kcal/mol): -1603.706553539
Atomization energy at 298.15 K (kcal/mol): -1612.805434039
Atomization enthalpy at 298.15 K (kcal/mol): -1621.695354042
Atomization free energy at 298.15 K (kcal/mol): -1494.703220167