Molecule SMILES: CC(=O)NC=NC1CC1
Rotational constants A, B, C (GHz): 5.10729, 0.66846, 0.61842
Dipole moment mu (Debye): 2.0068
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1824.0014
Zero-point vibrational energy (Hartree): 0.157956
Internal energy at 0 K (Hartree): -419.232355
Internal energy at 298.15 K (Hartree): -419.222564
Enthalpy at 298.15 K (Hartree): -419.22162
Free energy at 298.15 K (Hartree): -419.268687
Heat capacity at 298.15 K (cal/mol K): 34.499
Atomization energy at 0 K (kcal/mol): -1830.250480228
Atomization energy at 298.15 K (kcal/mol): -1840.992806799
Atomization enthalpy at 298.15 K (kcal/mol): -1851.661714817
Atomization free energy at 298.15 K (kcal/mol): -1703.178025201