Molecule SMILES: CN(C=O)c1ccc[nH]1
Rotational constants A, B, C (GHz): 4.11908, 0.99902, 0.9384
Dipole moment mu (Debye): 3.6768
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1275.7597
Zero-point vibrational energy (Hartree): 0.137024
Internal energy at 0 K (Hartree): -418.06465
Internal energy at 298.15 K (Hartree): -418.055993
Enthalpy at 298.15 K (Hartree): -418.055049
Free energy at 298.15 K (Hartree): -418.099234
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -1725.356703297
Atomization energy at 298.15 K (kcal/mol): -1735.033519586
Atomization enthalpy at 298.15 K (kcal/mol): -1744.516435594
Atomization free energy at 298.15 K (kcal/mol): -1610.55832431