Molecule SMILES: c1cnc(c(=O)[nH]1)CO
Rotational constants A, B, C (GHz): 2.71985, 1.50659, 0.97534
Dipole moment mu (Debye): 2.4468
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1131.4848
Zero-point vibrational energy (Hartree): 0.113966
Internal energy at 0 K (Hartree): -453.992715
Internal energy at 298.15 K (Hartree): -453.984832
Enthalpy at 298.15 K (Hartree): -453.983888
Free energy at 298.15 K (Hartree): -454.025522
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1543.883610533
Atomization energy at 298.15 K (kcal/mol): -1552.268385791
Atomization enthalpy at 298.15 K (kcal/mol): -1560.565309789
Atomization free energy at 298.15 K (kcal/mol): -1441.0850861531