Molecule SMILES: Cc1cnc(cn1)CO
Rotational constants A, B, C (GHz): 4.85231, 1.00594, 0.84191
Dipole moment mu (Debye): 1.3425
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1345.6
Zero-point vibrational energy (Hartree): 0.136294
Internal energy at 0 K (Hartree): -418.057359
Internal energy at 298.15 K (Hartree): -418.048584
Enthalpy at 298.15 K (Hartree): -418.047639
Free energy at 298.15 K (Hartree): -418.091955
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1720.7815351781
Atomization energy at 298.15 K (kcal/mol): -1730.3843054051
Atomization enthalpy at 298.15 K (kcal/mol): -1739.866593904
Atomization free energy at 298.15 K (kcal/mol): -1605.990686299