Molecule SMILES: COC1(C)OCC2NC12
Rotational constants A, B, C (GHz): 2.80843, 1.40916, 1.3311
Dipole moment mu (Debye): 2.4914
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1089.3285
Zero-point vibrational energy (Hartree): 0.170156
Internal energy at 0 K (Hartree): -440.255174
Internal energy at 298.15 K (Hartree): -440.246233
Enthalpy at 298.15 K (Hartree): -440.245289
Free energy at 298.15 K (Hartree): -440.288824
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -1856.4979266801
Atomization energy at 298.15 K (kcal/mol): -1868.662188645
Atomization enthalpy at 298.15 K (kcal/mol): -1879.924092668
Atomization free energy at 298.15 K (kcal/mol): -1721.109094876