Molecule SMILES: CN=C1C(=O)CCN1C
Rotational constants A, B, C (GHz): 2.15259, 1.69912, 0.9761
Dipole moment mu (Debye): 3.3524
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1217.9682
Zero-point vibrational energy (Hartree): 0.158537
Internal energy at 0 K (Hartree): -419.236644
Internal energy at 298.15 K (Hartree): -419.226913
Enthalpy at 298.15 K (Hartree): -419.225969
Free energy at 298.15 K (Hartree): -419.27247
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1832.941866329
Atomization energy at 298.15 K (kcal/mol): -1843.7218434401
Atomization enthalpy at 298.15 K (kcal/mol): -1854.390751458
Atomization free energy at 298.15 K (kcal/mol): -1705.551891748