Molecule SMILES: CN=C(C#N)OC=O
Rotational constants A, B, C (GHz): 3.53701, 1.35009, 0.99018
Dipole moment mu (Debye): 3.645
Isotropic polarizability alpha (Bohr^3): 60.95
HOMO energy (Hartree): -0.2975
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1085.374
Zero-point vibrational energy (Hartree): 0.081358
Internal energy at 0 K (Hartree): -414.681414
Internal energy at 298.15 K (Hartree): -414.673109
Enthalpy at 298.15 K (Hartree): -414.672164
Free energy at 298.15 K (Hartree): -414.714991
Heat capacity at 298.15 K (cal/mol K): 27.143
Atomization energy at 0 K (kcal/mol): -1252.7301021861
Atomization energy at 298.15 K (kcal/mol): -1258.183782905
Atomization enthalpy at 298.15 K (kcal/mol): -1264.701718888
Atomization free energy at 298.15 K (kcal/mol): -1172.912839913