Molecule SMILES: OCC1CCOC(=N)C1
Rotational constants A, B, C (GHz): 2.70628, 1.15245, 0.84962
Dipole moment mu (Debye): 4.2974
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1351.12
Zero-point vibrational energy (Hartree): 0.172173
Internal energy at 0 K (Hartree): -440.301343
Internal energy at 298.15 K (Hartree): -440.292422
Enthalpy at 298.15 K (Hartree): -440.291478
Free energy at 298.15 K (Hartree): -440.335265
Heat capacity at 298.15 K (cal/mol K): 33.321
Atomization energy at 0 K (kcal/mol): -1885.469389701
Atomization energy at 298.15 K (kcal/mol): -1897.646201846
Atomization enthalpy at 298.15 K (kcal/mol): -1908.908105869
Atomization free energy at 298.15 K (kcal/mol): -1750.251240345