Molecule SMILES: C1C2COC3CN1C23
Rotational constants A, B, C (GHz): 3.40973, 2.81801, 2.04408
Dipole moment mu (Debye): 1.2037
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 713.0748
Zero-point vibrational energy (Hartree): 0.145406
Internal energy at 0 K (Hartree): -363.815695
Internal energy at 298.15 K (Hartree): -363.809832
Enthalpy at 298.15 K (Hartree): -363.808887
Free energy at 298.15 K (Hartree): -363.845653
Heat capacity at 298.15 K (cal/mol K): 23.747
Atomization energy at 0 K (kcal/mol): -1621.5874224941
Atomization energy at 298.15 K (kcal/mol): -1633.017498929
Atomization enthalpy at 298.15 K (kcal/mol): -1642.500414937
Atomization free energy at 298.15 K (kcal/mol): -1506.635931311