Molecule SMILES: c1c(onn1)NCC=O
Rotational constants A, B, C (GHz): 5.36859, 0.81084, 0.7568
Dipole moment mu (Debye): 3.9462
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1414.0516
Zero-point vibrational energy (Hartree): 0.098419
Internal energy at 0 K (Hartree): -469.979536
Internal energy at 298.15 K (Hartree): -469.970712
Enthalpy at 298.15 K (Hartree): -469.969768
Free energy at 298.15 K (Hartree): -470.015303
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1387.009498078
Atomization energy at 298.15 K (kcal/mol): -1393.914607114
Atomization enthalpy at 298.15 K (kcal/mol): -1401.618535107
Atomization free energy at 298.15 K (kcal/mol): -1292.4457743051