Molecule SMILES: OC12C3NC1C1(CN1)C23
Rotational constants A, B, C (GHz): 3.13094, 1.55997, 1.30545
Dipole moment mu (Debye): 1.7401
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 994.6418
Zero-point vibrational energy (Hartree): 0.137254
Internal energy at 0 K (Hartree): -417.890076
Internal energy at 298.15 K (Hartree): -417.882908
Enthalpy at 298.15 K (Hartree): -417.881964
Free energy at 298.15 K (Hartree): -417.921353
Heat capacity at 298.15 K (cal/mol K): 29.238
Atomization energy at 0 K (kcal/mol): -1615.8099471311
Atomization energy at 298.15 K (kcal/mol): -1626.4211243211
Atomization enthalpy at 298.15 K (kcal/mol): -1635.904040329
Atomization free energy at 298.15 K (kcal/mol): -1498.936395881