Molecule SMILES: CNC(=O)c1ccon1
Rotational constants A, B, C (GHz): 4.49973, 1.04488, 0.85254
Dipole moment mu (Debye): 1.0862
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1289.7149
Zero-point vibrational energy (Hartree): 0.113342
Internal energy at 0 K (Hartree): -453.972202
Internal energy at 298.15 K (Hartree): -453.963916
Enthalpy at 298.15 K (Hartree): -453.962972
Free energy at 298.15 K (Hartree): -454.006148
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1531.011518416
Atomization energy at 298.15 K (kcal/mol): -1539.143407547
Atomization enthalpy at 298.15 K (kcal/mol): -1547.440331545
Atomization free energy at 298.15 K (kcal/mol): -1428.927726787