Molecule SMILES: CN=CN(C)C=O
Rotational constants A, B, C (GHz): 7.82841, 1.34948, 1.16775
Dipole moment mu (Debye): 2.6154
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 986.4866
Zero-point vibrational energy (Hartree): 0.124114
Internal energy at 0 K (Hartree): -341.865386
Internal energy at 298.15 K (Hartree): -341.857379
Enthalpy at 298.15 K (Hartree): -341.856435
Free energy at 298.15 K (Hartree): -341.897658
Heat capacity at 298.15 K (cal/mol K): 27.096
Atomization energy at 0 K (kcal/mol): -1408.012851817
Atomization energy at 298.15 K (kcal/mol): -1416.31918845
Atomization enthalpy at 298.15 K (kcal/mol): -1424.617367466
Atomization free energy at 298.15 K (kcal/mol): -1310.017908832