Molecule SMILES: O=CNC(C=O)C1CN1
Rotational constants A, B, C (GHz): 1.72621, 1.63183, 0.90579
Dipole moment mu (Debye): 0.9819
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1248.1434
Zero-point vibrational energy (Hartree): 0.135326
Internal energy at 0 K (Hartree): -455.143709
Internal energy at 298.15 K (Hartree): -455.134714
Enthalpy at 298.15 K (Hartree): -455.13377
Free energy at 298.15 K (Hartree): -455.178259
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1638.291084565
Atomization energy at 298.15 K (kcal/mol): -1647.755175303
Atomization enthalpy at 298.15 K (kcal/mol): -1657.238091311
Atomization free energy at 298.15 K (kcal/mol): -1523.2153466001