Molecule SMILES: OC1COCC1OC=N
Rotational constants A, B, C (GHz): 3.08832, 1.15558, 0.93667
Dipole moment mu (Debye): 2.4014
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1249.211
Zero-point vibrational energy (Hartree): 0.147746
Internal energy at 0 K (Hartree): -476.21147
Internal energy at 298.15 K (Hartree): -476.202661
Enthalpy at 298.15 K (Hartree): -476.201717
Free energy at 298.15 K (Hartree): -476.246199
Heat capacity at 298.15 K (cal/mol K): 31.701
Atomization energy at 0 K (kcal/mol): -1692.7400404951
Atomization energy at 298.15 K (kcal/mol): -1703.209400651
Atomization enthalpy at 298.15 K (kcal/mol): -1713.285312664
Atomization free energy at 298.15 K (kcal/mol): -1571.143229002