Molecule SMILES: C1C2C3N2C1C31COC1
Rotational constants A, B, C (GHz): 4.05853, 1.39979, 1.29244
Dipole moment mu (Debye): 1.8168
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1009.0319
Zero-point vibrational energy (Hartree): 0.14944
Internal energy at 0 K (Hartree): -401.859227
Internal energy at 298.15 K (Hartree): -401.852292
Enthalpy at 298.15 K (Hartree): -401.851348
Free energy at 298.15 K (Hartree): -401.890894
Heat capacity at 298.15 K (cal/mol K): 27.309
Atomization energy at 0 K (kcal/mol): -1745.056093334
Atomization energy at 298.15 K (kcal/mol): -1756.702660374
Atomization enthalpy at 298.15 K (kcal/mol): -1766.778572387
Atomization free energy at 298.15 K (kcal/mol): -1622.049896627