Molecule SMILES: C1C2OC3CC2N1C3
Rotational constants A, B, C (GHz): 3.40459, 2.78757, 2.55839
Dipole moment mu (Debye): 0.7878
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0972
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 667.7615
Zero-point vibrational energy (Hartree): 0.146644
Internal energy at 0 K (Hartree): -363.837832
Internal energy at 298.15 K (Hartree): -363.832595
Enthalpy at 298.15 K (Hartree): -363.831651
Free energy at 298.15 K (Hartree): -363.866757
Heat capacity at 298.15 K (cal/mol K): 22.899
Atomization energy at 0 K (kcal/mol): -1635.478589227
Atomization energy at 298.15 K (kcal/mol): -1647.301486296
Atomization enthalpy at 298.15 K (kcal/mol): -1656.785029813
Atomization free energy at 298.15 K (kcal/mol): -1519.878881247