Molecule SMILES: CN(C1CC1)C(=N)C=O
Rotational constants A, B, C (GHz): 3.78575, 0.98409, 0.83363
Dipole moment mu (Debye): 3.6628
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1383.2639
Zero-point vibrational energy (Hartree): 0.158045
Internal energy at 0 K (Hartree): -419.185351
Internal energy at 298.15 K (Hartree): -419.175786
Enthalpy at 298.15 K (Hartree): -419.174841
Free energy at 298.15 K (Hartree): -419.220665
Heat capacity at 298.15 K (cal/mol K): 34.232
Atomization energy at 0 K (kcal/mol): -1800.7550471921
Atomization energy at 298.15 K (kcal/mol): -1811.6391907971
Atomization enthalpy at 298.15 K (kcal/mol): -1822.307471306
Atomization free energy at 298.15 K (kcal/mol): -1673.043788003