Molecule SMILES: CN=C1NC(=O)CC1C
Rotational constants A, B, C (GHz): 2.20499, 1.44481, 0.91054
Dipole moment mu (Debye): 1.2392
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1287.0327
Zero-point vibrational energy (Hartree): 0.159375
Internal energy at 0 K (Hartree): -419.274065
Internal energy at 298.15 K (Hartree): -419.26476
Enthalpy at 298.15 K (Hartree): -419.263815
Free energy at 298.15 K (Hartree): -419.309016
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -1856.423880618
Atomization energy at 298.15 K (kcal/mol): -1867.471176563
Atomization enthalpy at 298.15 K (kcal/mol): -1878.139457072
Atomization free energy at 298.15 K (kcal/mol): -1728.484835662