Molecule SMILES: CN(C=NC1CC1)C=O
Rotational constants A, B, C (GHz): 5.85691, 0.65633, 0.62155
Dipole moment mu (Debye): 2.7072
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1790.7437
Zero-point vibrational energy (Hartree): 0.158388
Internal energy at 0 K (Hartree): -419.223899
Internal energy at 298.15 K (Hartree): -419.214422
Enthalpy at 298.15 K (Hartree): -419.213478
Free energy at 298.15 K (Hartree): -419.258897
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1824.944264124
Atomization energy at 298.15 K (kcal/mol): -1835.883628521
Atomization enthalpy at 298.15 K (kcal/mol): -1846.552536539
Atomization free energy at 298.15 K (kcal/mol): -1697.034712091