Molecule SMILES: CCOc1nc(co1)N
Rotational constants A, B, C (GHz): 6.35219, 0.83901, 0.74868
Dipole moment mu (Debye): 2.1982
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1505.0439
Zero-point vibrational energy (Hartree): 0.135997
Internal energy at 0 K (Hartree): -455.172718
Internal energy at 298.15 K (Hartree): -455.163752
Enthalpy at 298.15 K (Hartree): -455.162808
Free energy at 298.15 K (Hartree): -455.206988
Heat capacity at 298.15 K (cal/mol K): 32.385
Atomization energy at 0 K (kcal/mol): -1656.494493146
Atomization energy at 298.15 K (kcal/mol): -1665.976781645
Atomization enthalpy at 298.15 K (kcal/mol): -1675.459697653
Atomization free energy at 298.15 K (kcal/mol): -1541.2430526611