Molecule SMILES: CN1C2C1C1C3OC1C23
Rotational constants A, B, C (GHz): 5.15076, 1.27588, 1.24397
Dipole moment mu (Debye): 2.7793
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1047.0217
Zero-point vibrational energy (Hartree): 0.148723
Internal energy at 0 K (Hartree): -401.84142
Internal energy at 298.15 K (Hartree): -401.83475
Enthalpy at 298.15 K (Hartree): -401.833805
Free energy at 298.15 K (Hartree): -401.87212
Heat capacity at 298.15 K (cal/mol K): 27.891
Atomization energy at 0 K (kcal/mol): -1733.8820405711
Atomization energy at 298.15 K (kcal/mol): -1745.694897496
Atomization enthalpy at 298.15 K (kcal/mol): -1755.770182
Atomization free energy at 298.15 K (kcal/mol): -1610.269042661