Molecule SMILES: C1OC2C1C1C3CN1C23
Rotational constants A, B, C (GHz): 4.21083, 1.58882, 1.4969
Dipole moment mu (Debye): 1.3586
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 918.9881
Zero-point vibrational energy (Hartree): 0.151298
Internal energy at 0 K (Hartree): -401.85647
Internal energy at 298.15 K (Hartree): -401.850426
Enthalpy at 298.15 K (Hartree): -401.849482
Free energy at 298.15 K (Hartree): -401.886721
Heat capacity at 298.15 K (cal/mol K): 25.487
Atomization energy at 0 K (kcal/mol): -1743.3260510211
Atomization energy at 298.15 K (kcal/mol): -1755.5317285801
Atomization enthalpy at 298.15 K (kcal/mol): -1765.607640593
Atomization free energy at 298.15 K (kcal/mol): -1619.4313015701