Molecule SMILES: CCC1CN(C=N)C1=O
Rotational constants A, B, C (GHz): 3.56912, 1.01408, 0.84075
Dipole moment mu (Debye): 5.0072
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1400.6339
Zero-point vibrational energy (Hartree): 0.159059
Internal energy at 0 K (Hartree): -419.234957
Internal energy at 298.15 K (Hartree): -419.225552
Enthalpy at 298.15 K (Hartree): -419.224608
Free energy at 298.15 K (Hartree): -419.269818
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1831.883258646
Atomization energy at 298.15 K (kcal/mol): -1842.867803691
Atomization enthalpy at 298.15 K (kcal/mol): -1853.536711709
Atomization free energy at 298.15 K (kcal/mol): -1703.88773788