Molecule SMILES: COc1ncnnn1
Rotational constants A, B, C (GHz): 5.59799, 1.74954, 1.34426
Dipole moment mu (Debye): 2.5155
Isotropic polarizability alpha (Bohr^3): 58.47
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 842.67
Zero-point vibrational energy (Hartree): 0.084594
Internal energy at 0 K (Hartree): -410.815978
Internal energy at 298.15 K (Hartree): -410.80939
Enthalpy at 298.15 K (Hartree): -410.808446
Free energy at 298.15 K (Hartree): -410.847031
Heat capacity at 298.15 K (cal/mol K): 22.942
Atomization energy at 0 K (kcal/mol): -1176.295113423
Atomization energy at 298.15 K (kcal/mol): -1182.8255995861
Atomization enthalpy at 298.15 K (kcal/mol): -1189.344163078
Atomization free energy at 298.15 K (kcal/mol): -1094.5338282681