Molecule SMILES: COCc1c(nc[nH]1)N
Rotational constants A, B, C (GHz): 3.26851, 1.03307, 0.8148
Dipole moment mu (Debye): 2.8915
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1403.0135
Zero-point vibrational energy (Hartree): 0.148635
Internal energy at 0 K (Hartree): -435.289113
Internal energy at 298.15 K (Hartree): -435.279803
Enthalpy at 298.15 K (Hartree): -435.278859
Free energy at 298.15 K (Hartree): -435.324566
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1717.262464706
Atomization energy at 298.15 K (kcal/mol): -1727.4174428531
Atomization enthalpy at 298.15 K (kcal/mol): -1737.493354866
Atomization free energy at 298.15 K (kcal/mol): -1596.0158032351