Molecule SMILES: CC1C=CNC(=O)N1C
Rotational constants A, B, C (GHz): 2.16877, 1.85239, 1.1348
Dipole moment mu (Debye): 3.0865
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1107.1817
Zero-point vibrational energy (Hartree): 0.160511
Internal energy at 0 K (Hartree): -419.265744
Internal energy at 298.15 K (Hartree): -419.256735
Enthalpy at 298.15 K (Hartree): -419.255791
Free energy at 298.15 K (Hartree): -419.299772
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -1851.202378229
Atomization energy at 298.15 K (kcal/mol): -1862.435416838
Atomization enthalpy at 298.15 K (kcal/mol): -1873.104324856
Atomization free energy at 298.15 K (kcal/mol): -1722.6841424661