Molecule SMILES: c1cc(oc1)NC=O
Rotational constants A, B, C (GHz): 5.9793, 1.46401, 1.17606
Dipole moment mu (Debye): 2.8904
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 937.4761
Zero-point vibrational energy (Hartree): 0.096818
Internal energy at 0 K (Hartree): -398.650032
Internal energy at 298.15 K (Hartree): -398.643327
Enthalpy at 298.15 K (Hartree): -398.642383
Free energy at 298.15 K (Hartree): -398.68135
Heat capacity at 298.15 K (cal/mol K): 24.502
Atomization energy at 0 K (kcal/mol): -1381.641786092
Atomization energy at 298.15 K (kcal/mol): -1388.988661464
Atomization enthalpy at 298.15 K (kcal/mol): -1396.100220961
Atomization free energy at 298.15 K (kcal/mol): -1294.029607021