Molecule SMILES: C1C=CCN1CC(=O)N
Rotational constants A, B, C (GHz): 4.21996, 0.91575, 0.86966
Dipole moment mu (Debye): 3.904
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1367.5572
Zero-point vibrational energy (Hartree): 0.159905
Internal energy at 0 K (Hartree): -419.236114
Internal energy at 298.15 K (Hartree): -419.22721
Enthalpy at 298.15 K (Hartree): -419.226266
Free energy at 298.15 K (Hartree): -419.270564
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1832.609286559
Atomization energy at 298.15 K (kcal/mol): -1843.908213613
Atomization enthalpy at 298.15 K (kcal/mol): -1854.577121631
Atomization free energy at 298.15 K (kcal/mol): -1704.355859594