Molecule SMILES: OC1C2COC(=N)CC12
Rotational constants A, B, C (GHz): 2.58151, 1.53684, 1.47298
Dipole moment mu (Debye): 3.6114
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 997.4797
Zero-point vibrational energy (Hartree): 0.149464
Internal energy at 0 K (Hartree): -439.078837
Internal energy at 298.15 K (Hartree): -439.071018
Enthalpy at 298.15 K (Hartree): -439.070073
Free energy at 298.15 K (Hartree): -439.111161
Heat capacity at 298.15 K (cal/mol K): 30.544
Atomization energy at 0 K (kcal/mol): -1746.1874920611
Atomization energy at 298.15 K (kcal/mol): -1757.278713636
Atomization enthalpy at 298.15 K (kcal/mol): -1767.35399814
Atomization free energy at 298.15 K (kcal/mol): -1623.337545095