Molecule SMILES: N=CN1CC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.76025, 1.05505, 0.90634
Dipole moment mu (Debye): 6.2507
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1235.5221
Zero-point vibrational energy (Hartree): 0.101216
Internal energy at 0 K (Hartree): -432.891922
Internal energy at 298.15 K (Hartree): -432.883624
Enthalpy at 298.15 K (Hartree): -432.88268
Free energy at 298.15 K (Hartree): -432.925691
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1468.706777315
Atomization energy at 298.15 K (kcal/mol): -1475.942583594
Atomization enthalpy at 298.15 K (kcal/mol): -1483.646511587
Atomization free energy at 298.15 K (kcal/mol): -1373.145314232