Molecule SMILES: c1c[nH]cc1NC=O
Rotational constants A, B, C (GHz): 5.74316, 1.44515, 1.15461
Dipole moment mu (Debye): 3.0214
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 962.5131
Zero-point vibrational energy (Hartree): 0.109626
Internal energy at 0 K (Hartree): -378.781246
Internal energy at 298.15 K (Hartree): -378.77433
Enthalpy at 298.15 K (Hartree): -378.773386
Free energy at 298.15 K (Hartree): -378.812574
Heat capacity at 298.15 K (cal/mol K): 25.902
Atomization energy at 0 K (kcal/mol): -1451.708813523
Atomization energy at 298.15 K (kcal/mol): -1459.8118372401
Atomization enthalpy at 298.15 K (kcal/mol): -1467.516392742
Atomization free energy at 298.15 K (kcal/mol): -1357.365345409