Molecule SMILES: CNC(=O)COCC#N
Rotational constants A, B, C (GHz): 3.62013, 0.71492, 0.60382
Dipole moment mu (Debye): 0.7036
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1752.9692
Zero-point vibrational energy (Hartree): 0.134072
Internal energy at 0 K (Hartree): -455.171001
Internal energy at 298.15 K (Hartree): -455.160687
Enthalpy at 298.15 K (Hartree): -455.159743
Free energy at 298.15 K (Hartree): -455.20841
Heat capacity at 298.15 K (cal/mol K): 33.881
Atomization energy at 0 K (kcal/mol): -1655.417060193
Atomization energy at 298.15 K (kcal/mol): -1664.05346656
Atomization enthalpy at 298.15 K (kcal/mol): -1673.536382568
Atomization free energy at 298.15 K (kcal/mol): -1542.135370459