Molecule SMILES: CCOc1cn[nH]c1N
Rotational constants A, B, C (GHz): 3.24664, 1.06029, 0.80993
Dipole moment mu (Debye): 2.3846
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1401.8832
Zero-point vibrational energy (Hartree): 0.148599
Internal energy at 0 K (Hartree): -435.27071
Internal energy at 298.15 K (Hartree): -435.261363
Enthalpy at 298.15 K (Hartree): -435.260419
Free energy at 298.15 K (Hartree): -435.305666
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1705.7144165791
Atomization energy at 298.15 K (kcal/mol): -1715.8461768931
Atomization enthalpy at 298.15 K (kcal/mol): -1725.922088906
Atomization free energy at 298.15 K (kcal/mol): -1584.1558831351