Molecule SMILES: CCOC(=N)CC1CN1
Rotational constants A, B, C (GHz): 5.51387, 0.67205, 0.62382
Dipole moment mu (Debye): 2.3141
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1836.6739
Zero-point vibrational energy (Hartree): 0.182225
Internal energy at 0 K (Hartree): -420.391331
Internal energy at 298.15 K (Hartree): -420.38136
Enthalpy at 298.15 K (Hartree): -420.380416
Free energy at 298.15 K (Hartree): -420.427412
Heat capacity at 298.15 K (cal/mol K): 35.567
Atomization energy at 0 K (kcal/mol): -1929.666731098
Atomization energy at 298.15 K (kcal/mol): -1942.073211537
Atomization enthalpy at 298.15 K (kcal/mol): -1953.928111565
Atomization free energy at 298.15 K (kcal/mol): -1789.0658095401