Molecule SMILES: CCOC(=N)C1CN1C
Rotational constants A, B, C (GHz): 2.44463, 1.10804, 0.91292
Dipole moment mu (Debye): 1.2148
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1397.9299
Zero-point vibrational energy (Hartree): 0.181417
Internal energy at 0 K (Hartree): -420.384272
Internal energy at 298.15 K (Hartree): -420.37421
Enthalpy at 298.15 K (Hartree): -420.373265
Free energy at 298.15 K (Hartree): -420.419971
Heat capacity at 298.15 K (cal/mol K): 36.172
Atomization energy at 0 K (kcal/mol): -1925.2371450671
Atomization energy at 298.15 K (kcal/mol): -1937.5865221871
Atomization enthalpy at 298.15 K (kcal/mol): -1949.440794706
Atomization free energy at 298.15 K (kcal/mol): -1784.396515071