Molecule SMILES: CCOc1cn[nH]n1
Rotational constants A, B, C (GHz): 7.66499, 1.1636, 1.02316
Dipole moment mu (Debye): 1.4479
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1113.1949
Zero-point vibrational energy (Hartree): 0.120431
Internal energy at 0 K (Hartree): -395.980664
Internal energy at 298.15 K (Hartree): -395.973179
Enthalpy at 298.15 K (Hartree): -395.972235
Free energy at 298.15 K (Hartree): -396.013071
Heat capacity at 298.15 K (cal/mol K): 26.446
Atomization energy at 0 K (kcal/mol): -1427.898612027
Atomization energy at 298.15 K (kcal/mol): -1436.532508358
Atomization enthalpy at 298.15 K (kcal/mol): -1444.830059865
Atomization free energy at 298.15 K (kcal/mol): -1327.238638319