Molecule SMILES: CC12NC1C1COC21
Rotational constants A, B, C (GHz): 4.18494, 1.96792, 1.73783
Dipole moment mu (Debye): 3.0184
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 813.5091
Zero-point vibrational energy (Hartree): 0.142995
Internal energy at 0 K (Hartree): -363.783302
Internal energy at 298.15 K (Hartree): -363.776585
Enthalpy at 298.15 K (Hartree): -363.775641
Free energy at 298.15 K (Hartree): -363.813795
Heat capacity at 298.15 K (cal/mol K): 26.705
Atomization energy at 0 K (kcal/mol): -1601.260523457
Atomization energy at 298.15 K (kcal/mol): -1612.1547072061
Atomization enthalpy at 298.15 K (kcal/mol): -1621.638250723
Atomization free energy at 298.15 K (kcal/mol): -1486.644749589