Molecule SMILES: c1cc(oc1)CNC=O
Rotational constants A, B, C (GHz): 4.61906, 0.88002, 0.80376
Dipole moment mu (Debye): 3.3046
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1391.4739
Zero-point vibrational energy (Hartree): 0.125438
Internal energy at 0 K (Hartree): -437.93724
Internal energy at 298.15 K (Hartree): -437.929019
Enthalpy at 298.15 K (Hartree): -437.928075
Free energy at 298.15 K (Hartree): -437.972215
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1657.676720102
Atomization energy at 298.15 K (kcal/mol): -1666.7385775711
Atomization enthalpy at 298.15 K (kcal/mol): -1675.628497574
Atomization free energy at 298.15 K (kcal/mol): -1549.8612612671