Molecule SMILES: C1C2OC3C4C3N1CC24
Rotational constants A, B, C (GHz): 2.88781, 2.35307, 2.04649
Dipole moment mu (Debye): 1.3517
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 782.7035
Zero-point vibrational energy (Hartree): 0.153356
Internal energy at 0 K (Hartree): -401.919169
Internal energy at 298.15 K (Hartree): -401.913862
Enthalpy at 298.15 K (Hartree): -401.912918
Free energy at 298.15 K (Hartree): -401.948464
Heat capacity at 298.15 K (cal/mol K): 24.311
Atomization energy at 0 K (kcal/mol): -1782.6702378121
Atomization energy at 298.15 K (kcal/mol): -1795.338389504
Atomization enthalpy at 298.15 K (kcal/mol): -1805.414301517
Atomization free energy at 298.15 K (kcal/mol): -1658.175589757