Molecule SMILES: Cc1cc(ncn1)CO
Rotational constants A, B, C (GHz): 2.9446, 1.26282, 0.89358
Dipole moment mu (Debye): 2.4789
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1268.5863
Zero-point vibrational energy (Hartree): 0.136522
Internal energy at 0 K (Hartree): -418.066455
Internal energy at 298.15 K (Hartree): -418.057695
Enthalpy at 298.15 K (Hartree): -418.056751
Free energy at 298.15 K (Hartree): -418.101022
Heat capacity at 298.15 K (cal/mol K): 30.959
Atomization energy at 0 K (kcal/mol): -1726.4893570421
Atomization energy at 298.15 K (kcal/mol): -1736.1015399041
Atomization enthalpy at 298.15 K (kcal/mol): -1745.5844559121
Atomization free energy at 298.15 K (kcal/mol): -1611.6803104021