Molecule SMILES: CCOc1cnccn1
Rotational constants A, B, C (GHz): 5.18435, 0.9624, 0.82002
Dipole moment mu (Debye): 1.7792
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1383.1361
Zero-point vibrational energy (Hartree): 0.137485
Internal energy at 0 K (Hartree): -418.061982
Internal energy at 298.15 K (Hartree): -418.053953
Enthalpy at 298.15 K (Hartree): -418.053009
Free energy at 298.15 K (Hartree): -418.095236
Heat capacity at 298.15 K (cal/mol K): 29.329
Atomization energy at 0 K (kcal/mol): -1723.682509285
Atomization energy at 298.15 K (kcal/mol): -1733.753401226
Atomization enthalpy at 298.15 K (kcal/mol): -1743.236317234
Atomization free energy at 298.15 K (kcal/mol): -1608.0495433281