Molecule SMILES: C1CNC=CC(=O)NC1
Rotational constants A, B, C (GHz): 2.43838, 1.54822, 1.09773
Dipole moment mu (Debye): 5.5471
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1129.7724
Zero-point vibrational energy (Hartree): 0.162664
Internal energy at 0 K (Hartree): -419.245355
Internal energy at 298.15 K (Hartree): -419.237003
Enthalpy at 298.15 K (Hartree): -419.236059
Free energy at 298.15 K (Hartree): -419.27817
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1838.4080972281
Atomization energy at 298.15 K (kcal/mol): -1850.0534092501
Atomization enthalpy at 298.15 K (kcal/mol): -1860.722317268
Atomization free energy at 298.15 K (kcal/mol): -1709.128693048