Molecule SMILES: CN=C(CC#N)NC=O
Rotational constants A, B, C (GHz): 1.99592, 1.28374, 0.78884
Dipole moment mu (Debye): 6.4905
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1371.514
Zero-point vibrational energy (Hartree): 0.122792
Internal energy at 0 K (Hartree): -434.103948
Internal energy at 298.15 K (Hartree): -434.09429
Enthalpy at 298.15 K (Hartree): -434.093346
Free energy at 298.15 K (Hartree): -434.139602
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1601.412380635
Atomization energy at 298.15 K (kcal/mol): -1609.571880162
Atomization enthalpy at 298.15 K (kcal/mol): -1618.461800165
Atomization free energy at 298.15 K (kcal/mol): -1493.6628102451