Molecule SMILES: CC1CCOC(=N)C1
Rotational constants A, B, C (GHz): 3.36329, 1.71325, 1.20524
Dipole moment mu (Debye): 3.2208
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1021.4106
Zero-point vibrational energy (Hartree): 0.167201
Internal energy at 0 K (Hartree): -365.093081
Internal energy at 298.15 K (Hartree): -365.085306
Enthalpy at 298.15 K (Hartree): -365.084362
Free energy at 298.15 K (Hartree): -365.125107
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1795.307014054
Atomization energy at 298.15 K (kcal/mol): -1807.3143987691
Atomization enthalpy at 298.15 K (kcal/mol): -1817.983934296
Atomization free energy at 298.15 K (kcal/mol): -1668.2822497111