Molecule SMILES: CNC(=O)c1cc[nH]c1
Rotational constants A, B, C (GHz): 4.45885, 1.00341, 0.83002
Dipole moment mu (Debye): 5.2017
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1354.6523
Zero-point vibrational energy (Hartree): 0.137619
Internal energy at 0 K (Hartree): -418.078206
Internal energy at 298.15 K (Hartree): -418.069392
Enthalpy at 298.15 K (Hartree): -418.068448
Free energy at 298.15 K (Hartree): -418.112801
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1733.8632153011
Atomization energy at 298.15 K (kcal/mol): -1743.441512677
Atomization enthalpy at 298.15 K (kcal/mol): -1752.924428685
Atomization free energy at 298.15 K (kcal/mol): -1619.071738913