Molecule SMILES: COc1cn[nH]c1N
Rotational constants A, B, C (GHz): 3.37849, 1.90319, 1.23273
Dipole moment mu (Debye): 2.2275
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 940.3969
Zero-point vibrational energy (Hartree): 0.12045
Internal energy at 0 K (Hartree): -395.976571
Internal energy at 298.15 K (Hartree): -395.968602
Enthalpy at 298.15 K (Hartree): -395.967658
Free energy at 298.15 K (Hartree): -396.009279
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1425.33021769
Atomization energy at 298.15 K (kcal/mol): -1433.660399665
Atomization enthalpy at 298.15 K (kcal/mol): -1441.957951172
Atomization free energy at 298.15 K (kcal/mol): -1324.8591241911