Molecule SMILES: CC1=CCN(C1)C(=O)N
Rotational constants A, B, C (GHz): 3.82757, 1.05681, 0.84407
Dipole moment mu (Debye): 3.6938
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1358.9621
Zero-point vibrational energy (Hartree): 0.160034
Internal energy at 0 K (Hartree): -419.265965
Internal energy at 298.15 K (Hartree): -419.256855
Enthalpy at 298.15 K (Hartree): -419.255911
Free energy at 298.15 K (Hartree): -419.300047
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -1851.341057718
Atomization energy at 298.15 K (kcal/mol): -1862.510717918
Atomization enthalpy at 298.15 K (kcal/mol): -1873.1796259361
Atomization free energy at 298.15 K (kcal/mol): -1722.8567074411