Molecule SMILES: CC12NC1C1OCOC21
Rotational constants A, B, C (GHz): 3.35224, 1.55353, 1.36477
Dipole moment mu (Debye): 2.9235
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 992.3872
Zero-point vibrational energy (Hartree): 0.14907
Internal energy at 0 K (Hartree): -439.034831
Internal energy at 298.15 K (Hartree): -439.027427
Enthalpy at 298.15 K (Hartree): -439.026483
Free energy at 298.15 K (Hartree): -439.066482
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -1718.573331007
Atomization energy at 298.15 K (kcal/mol): -1729.924968817
Atomization enthalpy at 298.15 K (kcal/mol): -1740.00088083
Atomization free energy at 298.15 K (kcal/mol): -1595.301070484