Molecule SMILES: COc1cnccn1
Rotational constants A, B, C (GHz): 5.39096, 1.66577, 1.28282
Dipole moment mu (Debye): 1.6581
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 902.5318
Zero-point vibrational energy (Hartree): 0.109364
Internal energy at 0 K (Hartree): -378.768081
Internal energy at 298.15 K (Hartree): -378.761409
Enthalpy at 298.15 K (Hartree): -378.760465
Free energy at 298.15 K (Hartree): -378.799085
Heat capacity at 298.15 K (cal/mol K): 24.305
Atomization energy at 0 K (kcal/mol): -1443.447657538
Atomization energy at 298.15 K (kcal/mol): -1451.703793451
Atomization enthalpy at 298.15 K (kcal/mol): -1459.408348953
Atomization free energy at 298.15 K (kcal/mol): -1348.9008765081