Molecule SMILES: CC1=C(CCN1)C(=O)N
Rotational constants A, B, C (GHz): 2.52343, 1.43225, 0.93504
Dipole moment mu (Debye): 3.781
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1240.6758
Zero-point vibrational energy (Hartree): 0.160524
Internal energy at 0 K (Hartree): -419.266255
Internal energy at 298.15 K (Hartree): -419.257057
Enthalpy at 298.15 K (Hartree): -419.256112
Free energy at 298.15 K (Hartree): -419.300172
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1851.5230353281
Atomization energy at 298.15 K (kcal/mol): -1862.637474736
Atomization enthalpy at 298.15 K (kcal/mol): -1873.305755245
Atomization free energy at 298.15 K (kcal/mol): -1722.935146066