Molecule SMILES: CN=C1CCCN1C=O
Rotational constants A, B, C (GHz): 1.86918, 1.77958, 0.96046
Dipole moment mu (Debye): 2.0084
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1230.3186
Zero-point vibrational energy (Hartree): 0.160546
Internal energy at 0 K (Hartree): -419.249658
Internal energy at 298.15 K (Hartree): -419.240938
Enthalpy at 298.15 K (Hartree): -419.239994
Free energy at 298.15 K (Hartree): -419.283362
Heat capacity at 298.15 K (cal/mol K): 32.02
Atomization energy at 0 K (kcal/mol): -1841.1082684551
Atomization energy at 298.15 K (kcal/mol): -1852.5226571651
Atomization enthalpy at 298.15 K (kcal/mol): -1863.191565183
Atomization free energy at 298.15 K (kcal/mol): -1712.3867197761