Molecule SMILES: CC(NC(=N)C#N)C=O
Rotational constants A, B, C (GHz): 3.49145, 0.80335, 0.77404
Dipole moment mu (Debye): 1.3399
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1485.0153
Zero-point vibrational energy (Hartree): 0.122049
Internal energy at 0 K (Hartree): -434.088153
Internal energy at 298.15 K (Hartree): -434.078173
Enthalpy at 298.15 K (Hartree): -434.077229
Free energy at 298.15 K (Hartree): -434.124847
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1591.50087598
Atomization energy at 298.15 K (kcal/mol): -1599.458317609
Atomization enthalpy at 298.15 K (kcal/mol): -1608.348237612
Atomization free energy at 298.15 K (kcal/mol): -1484.40391495