Molecule SMILES: CNc1c(=O)ccon1
Rotational constants A, B, C (GHz): 2.68926, 1.57802, 1.00068
Dipole moment mu (Debye): 0.6076
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1122.17
Zero-point vibrational energy (Hartree): 0.112976
Internal energy at 0 K (Hartree): -453.946994
Internal energy at 298.15 K (Hartree): -453.938805
Enthalpy at 298.15 K (Hartree): -453.937861
Free energy at 298.15 K (Hartree): -453.980339
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1515.193271544
Atomization energy at 298.15 K (kcal/mol): -1523.386029048
Atomization enthalpy at 298.15 K (kcal/mol): -1531.682953046
Atomization free energy at 298.15 K (kcal/mol): -1412.732347006