Molecule SMILES: C1C2C3COC4C1N2C34
Rotational constants A, B, C (GHz): 2.9344, 2.12919, 2.01086
Dipole moment mu (Debye): 1.2149
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 806.991
Zero-point vibrational energy (Hartree): 0.152063
Internal energy at 0 K (Hartree): -401.891055
Internal energy at 298.15 K (Hartree): -401.885307
Enthalpy at 298.15 K (Hartree): -401.884363
Free energy at 298.15 K (Hartree): -401.920855
Heat capacity at 298.15 K (cal/mol K): 24.949
Atomization energy at 0 K (kcal/mol): -1765.0284497861
Atomization energy at 298.15 K (kcal/mol): -1777.4198700091
Atomization enthalpy at 298.15 K (kcal/mol): -1787.495782022
Atomization free energy at 298.15 K (kcal/mol): -1640.850693776