Molecule SMILES: CN1CCOC(=N)C1
Rotational constants A, B, C (GHz): 3.50564, 1.801, 1.25349
Dipole moment mu (Debye): 3.2186
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 974.6441
Zero-point vibrational energy (Hartree): 0.155649
Internal energy at 0 K (Hartree): -381.123287
Internal energy at 298.15 K (Hartree): -381.115725
Enthalpy at 298.15 K (Hartree): -381.114781
Free energy at 298.15 K (Hartree): -381.155072
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1665.657379564
Atomization energy at 298.15 K (kcal/mol): -1676.909243443
Atomization enthalpy at 298.15 K (kcal/mol): -1686.985782965
Atomization free energy at 298.15 K (kcal/mol): -1544.858759519