Molecule SMILES: CC(=O)C(C=O)N=CN
Rotational constants A, B, C (GHz): 2.37043, 1.12621, 0.82872
Dipole moment mu (Debye): 3.6188
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1372.3395
Zero-point vibrational energy (Hartree): 0.132092
Internal energy at 0 K (Hartree): -455.172164
Internal energy at 298.15 K (Hartree): -455.161994
Enthalpy at 298.15 K (Hartree): -455.16105
Free energy at 298.15 K (Hartree): -455.208167
Heat capacity at 298.15 K (cal/mol K): 35.249
Atomization energy at 0 K (kcal/mol): -1656.1468531601
Atomization energy at 298.15 K (kcal/mol): -1664.8736208231
Atomization enthalpy at 298.15 K (kcal/mol): -1674.356536831
Atomization free energy at 298.15 K (kcal/mol): -1541.9828857721