Molecule SMILES: C1C2C3C1N2C31COC1
Rotational constants A, B, C (GHz): 5.05705, 1.27473, 1.18147
Dipole moment mu (Debye): 2.7672
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1061.4052
Zero-point vibrational energy (Hartree): 0.1485
Internal energy at 0 K (Hartree): -401.819468
Internal energy at 298.15 K (Hartree): -401.812526
Enthalpy at 298.15 K (Hartree): -401.811582
Free energy at 298.15 K (Hartree): -401.851058
Heat capacity at 298.15 K (cal/mol K): 27.457
Atomization energy at 0 K (kcal/mol): -1720.106963003
Atomization energy at 298.15 K (kcal/mol): -1731.7491374801
Atomization enthalpy at 298.15 K (kcal/mol): -1741.825049493
Atomization free energy at 298.15 K (kcal/mol): -1597.0524481031