Molecule SMILES: COc1[nH]ccn1
Rotational constants A, B, C (GHz): 7.73587, 2.15357, 1.70266
Dipole moment mu (Debye): 2.1716
Isotropic polarizability alpha (Bohr^3): 55.34
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 703.9166
Zero-point vibrational energy (Hartree): 0.103673
Internal energy at 0 K (Hartree): -340.667053
Internal energy at 298.15 K (Hartree): -340.660679
Enthalpy at 298.15 K (Hartree): -340.659735
Free energy at 298.15 K (Hartree): -340.697351
Heat capacity at 298.15 K (cal/mol K): 22.797
Atomization energy at 0 K (kcal/mol): -1283.899729234
Atomization energy at 298.15 K (kcal/mol): -1291.453682576
Atomization enthalpy at 298.15 K (kcal/mol): -1298.565869582
Atomization free energy at 298.15 K (kcal/mol): -1198.037045255