Molecule SMILES: CC(O)CN=C(N)C=O
Rotational constants A, B, C (GHz): 3.27967, 0.88766, 0.83112
Dipole moment mu (Debye): 2.0538
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1448.3304
Zero-point vibrational energy (Hartree): 0.15772
Internal energy at 0 K (Hartree): -456.361454
Internal energy at 298.15 K (Hartree): -456.351472
Enthalpy at 298.15 K (Hartree): -456.350527
Free energy at 298.15 K (Hartree): -456.396609
Heat capacity at 298.15 K (cal/mol K): 36.42
Atomization energy at 0 K (kcal/mol): -1774.585411856
Atomization energy at 298.15 K (kcal/mol): -1785.2072566991
Atomization enthalpy at 298.15 K (kcal/mol): -1795.8755372081
Atomization free energy at 298.15 K (kcal/mol): -1646.5183550641