Molecule SMILES: CC1=C(CNC1=O)NC
Rotational constants A, B, C (GHz): 2.9697, 1.22859, 0.88597
Dipole moment mu (Debye): 5.8902
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1306.1434
Zero-point vibrational energy (Hartree): 0.159431
Internal energy at 0 K (Hartree): -419.264553
Internal energy at 298.15 K (Hartree): -419.254796
Enthalpy at 298.15 K (Hartree): -419.253852
Free energy at 298.15 K (Hartree): -419.299375
Heat capacity at 298.15 K (cal/mol K): 34.776
Atomization energy at 0 K (kcal/mol): -1850.45501501
Atomization energy at 298.15 K (kcal/mol): -1861.2186768871
Atomization enthalpy at 298.15 K (kcal/mol): -1871.887584905
Atomization free energy at 298.15 K (kcal/mol): -1722.435021393