Molecule SMILES: CC(=N)OC1CCOC1
Rotational constants A, B, C (GHz): 3.58909, 0.99214, 0.90342
Dipole moment mu (Debye): 2.454
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1366.3299
Zero-point vibrational energy (Hartree): 0.171166
Internal energy at 0 K (Hartree): -440.302278
Internal energy at 298.15 K (Hartree): -440.293072
Enthalpy at 298.15 K (Hartree): -440.292128
Free energy at 298.15 K (Hartree): -440.337619
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1886.056110616
Atomization energy at 298.15 K (kcal/mol): -1898.054082696
Atomization enthalpy at 298.15 K (kcal/mol): -1909.315986719
Atomization free energy at 298.15 K (kcal/mol): -1751.728396531