Molecule SMILES: c1c([nH]cn1)NCC=O
Rotational constants A, B, C (GHz): 6.63382, 0.70458, 0.66714
Dipole moment mu (Debye): 2.4095
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1596.5407
Zero-point vibrational energy (Hartree): 0.125143
Internal energy at 0 K (Hartree): -434.091851
Internal energy at 298.15 K (Hartree): -434.083344
Enthalpy at 298.15 K (Hartree): -434.082399
Free energy at 298.15 K (Hartree): -434.126983
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1593.8214042621
Atomization energy at 298.15 K (kcal/mol): -1602.703166648
Atomization enthalpy at 298.15 K (kcal/mol): -1611.592459142
Atomization free energy at 298.15 K (kcal/mol): -1485.7442741741