Molecule SMILES: CCOC(=N)C1(C)CN1
Rotational constants A, B, C (GHz): 2.97973, 1.06461, 0.84623
Dipole moment mu (Debye): 1.0528
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1436.0816
Zero-point vibrational energy (Hartree): 0.181902
Internal energy at 0 K (Hartree): -420.399141
Internal energy at 298.15 K (Hartree): -420.389199
Enthalpy at 298.15 K (Hartree): -420.388255
Free energy at 298.15 K (Hartree): -420.434326
Heat capacity at 298.15 K (cal/mol K): 36.47
Atomization energy at 0 K (kcal/mol): -1934.567576388
Atomization energy at 298.15 K (kcal/mol): -1946.9922545881
Atomization enthalpy at 298.15 K (kcal/mol): -1958.847154616
Atomization free energy at 298.15 K (kcal/mol): -1793.404406766