Molecule SMILES: c1cc([nH]c1)NCC=O
Rotational constants A, B, C (GHz): 6.31951, 0.70845, 0.66785
Dipole moment mu (Debye): 2.2074
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1620.2505
Zero-point vibrational energy (Hartree): 0.13636
Internal energy at 0 K (Hartree): -418.033926
Internal energy at 298.15 K (Hartree): -418.025183
Enthalpy at 298.15 K (Hartree): -418.024238
Free energy at 298.15 K (Hartree): -418.069384
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1706.077116781
Atomization energy at 298.15 K (kcal/mol): -1715.6999672961
Atomization enthalpy at 298.15 K (kcal/mol): -1725.182255795
Atomization free energy at 298.15 K (kcal/mol): -1591.8271806601