Molecule SMILES: CNC(=O)N1CCC=C1
Rotational constants A, B, C (GHz): 4.17214, 1.02858, 0.84269
Dipole moment mu (Debye): 3.0903
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1377.1497
Zero-point vibrational energy (Hartree): 0.160338
Internal energy at 0 K (Hartree): -419.254477
Internal energy at 298.15 K (Hartree): -419.245129
Enthalpy at 298.15 K (Hartree): -419.244184
Free energy at 298.15 K (Hartree): -419.289532
Heat capacity at 298.15 K (cal/mol K): 33.016
Atomization energy at 0 K (kcal/mol): -1844.132234326
Atomization energy at 298.15 K (kcal/mol): -1855.152547384
Atomization enthalpy at 298.15 K (kcal/mol): -1865.820827893
Atomization free energy at 298.15 K (kcal/mol): -1716.258450306