Molecule SMILES: CN(C=O)c1cc[nH]c1
Rotational constants A, B, C (GHz): 4.22273, 1.05022, 0.85734
Dipole moment mu (Debye): 5.3576
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1293.1604
Zero-point vibrational energy (Hartree): 0.137471
Internal energy at 0 K (Hartree): -418.063319
Internal energy at 298.15 K (Hartree): -418.05487
Enthalpy at 298.15 K (Hartree): -418.053926
Free energy at 298.15 K (Hartree): -418.097003
Heat capacity at 298.15 K (cal/mol K): 31.155
Atomization energy at 0 K (kcal/mol): -1724.521488818
Atomization energy at 298.15 K (kcal/mol): -1734.328826979
Atomization enthalpy at 298.15 K (kcal/mol): -1743.811742987
Atomization free energy at 298.15 K (kcal/mol): -1609.158351731