Molecule SMILES: COc1cncnn1
Rotational constants A, B, C (GHz): 5.44691, 1.69814, 1.30517
Dipole moment mu (Debye): 2.1923
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 875.9799
Zero-point vibrational energy (Hartree): 0.096941
Internal energy at 0 K (Hartree): -394.785083
Internal energy at 298.15 K (Hartree): -394.778456
Enthalpy at 298.15 K (Hartree): -394.777512
Free energy at 298.15 K (Hartree): -394.816076
Heat capacity at 298.15 K (cal/mol K): 23.688
Atomization energy at 0 K (kcal/mol): -1305.512394212
Atomization energy at 298.15 K (kcal/mol): -1312.9075877771
Atomization enthalpy at 298.15 K (kcal/mol): -1320.019147274
Atomization free energy at 298.15 K (kcal/mol): -1217.33608455