Molecule SMILES: C1C2C3OCCN1C23
Rotational constants A, B, C (GHz): 3.37046, 2.70122, 2.02753
Dipole moment mu (Debye): 0.4407
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 724.2515
Zero-point vibrational energy (Hartree): 0.145548
Internal energy at 0 K (Hartree): -363.802118
Internal energy at 298.15 K (Hartree): -363.796179
Enthalpy at 298.15 K (Hartree): -363.795235
Free energy at 298.15 K (Hartree): -363.831909
Heat capacity at 298.15 K (cal/mol K): 24.391
Atomization energy at 0 K (kcal/mol): -1613.0677328011
Atomization energy at 298.15 K (kcal/mol): -1624.450118552
Atomization enthalpy at 298.15 K (kcal/mol): -1633.933662069
Atomization free energy at 298.15 K (kcal/mol): -1498.011447615