Molecule SMILES: CN(C=O)c1ccon1
Rotational constants A, B, C (GHz): 4.29323, 1.09691, 0.87855
Dipole moment mu (Debye): 4.6456
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1230.3265
Zero-point vibrational energy (Hartree): 0.112935
Internal energy at 0 K (Hartree): -453.958637
Internal energy at 298.15 K (Hartree): -453.950549
Enthalpy at 298.15 K (Hartree): -453.949605
Free energy at 298.15 K (Hartree): -453.992895
Heat capacity at 298.15 K (cal/mol K): 28.59
Atomization energy at 0 K (kcal/mol): -1522.499358831
Atomization energy at 298.15 K (kcal/mol): -1530.755494744
Atomization enthalpy at 298.15 K (kcal/mol): -1539.052418742
Atomization free energy at 298.15 K (kcal/mol): -1420.61135001