Molecule SMILES: CCN1C=NC(C)C1=O
Rotational constants A, B, C (GHz): 2.76042, 1.29073, 1.05007
Dipole moment mu (Debye): 2.5535
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1224.6805
Zero-point vibrational energy (Hartree): 0.159564
Internal energy at 0 K (Hartree): -419.268198
Internal energy at 298.15 K (Hartree): -419.259001
Enthalpy at 298.15 K (Hartree): -419.258057
Free energy at 298.15 K (Hartree): -419.303122
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -1852.742285315
Atomization energy at 298.15 K (kcal/mol): -1863.857352232
Atomization enthalpy at 298.15 K (kcal/mol): -1874.52626025
Atomization free energy at 298.15 K (kcal/mol): -1724.786297616