Molecule SMILES: c1coc(=O)cc1N
Rotational constants A, B, C (GHz): 3.99157, 1.88536, 1.28125
Dipole moment mu (Debye): 6.3082
Isotropic polarizability alpha (Bohr^3): 65.0
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 872.5345
Zero-point vibrational energy (Hartree): 0.097039
Internal energy at 0 K (Hartree): -398.665715
Internal energy at 298.15 K (Hartree): -398.659054
Enthalpy at 298.15 K (Hartree): -398.65811
Free energy at 298.15 K (Hartree): -398.696325
Heat capacity at 298.15 K (cal/mol K): 25.735
Atomization energy at 0 K (kcal/mol): -1391.483009739
Atomization energy at 298.15 K (kcal/mol): -1398.8574955071
Atomization enthalpy at 298.15 K (kcal/mol): -1405.969055004
Atomization free energy at 298.15 K (kcal/mol): -1303.426554296