Molecule SMILES: C1C2C3C4OC1CN2C34
Rotational constants A, B, C (GHz): 2.71363, 2.3325, 2.10738
Dipole moment mu (Debye): 0.688
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 790.5764
Zero-point vibrational energy (Hartree): 0.152516
Internal energy at 0 K (Hartree): -401.912738
Internal energy at 298.15 K (Hartree): -401.907157
Enthalpy at 298.15 K (Hartree): -401.906213
Free energy at 298.15 K (Hartree): -401.942228
Heat capacity at 298.15 K (cal/mol K): 25.081
Atomization energy at 0 K (kcal/mol): -1778.6347274331
Atomization energy at 298.15 K (kcal/mol): -1791.130941659
Atomization enthalpy at 298.15 K (kcal/mol): -1801.206853672
Atomization free energy at 298.15 K (kcal/mol): -1654.262443633