Molecule SMILES: CCOc1cnnn1C
Rotational constants A, B, C (GHz): 3.01216, 1.22652, 0.94511
Dipole moment mu (Debye): 5.0183
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1264.6202
Zero-point vibrational energy (Hartree): 0.147583
Internal energy at 0 K (Hartree): -435.259932
Internal energy at 298.15 K (Hartree): -435.250796
Enthalpy at 298.15 K (Hartree): -435.249852
Free energy at 298.15 K (Hartree): -435.29487
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1698.951124577
Atomization energy at 298.15 K (kcal/mol): -1709.21528929
Atomization enthalpy at 298.15 K (kcal/mol): -1719.291201303
Atomization free energy at 298.15 K (kcal/mol): -1577.381295971