Molecule SMILES: OC1C2OC1C21CN1
Rotational constants A, B, C (GHz): 5.32403, 1.61752, 1.45795
Dipole moment mu (Debye): 2.0722
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 856.3039
Zero-point vibrational energy (Hartree): 0.119009
Internal energy at 0 K (Hartree): -399.680899
Internal energy at 298.15 K (Hartree): -399.674429
Enthalpy at 298.15 K (Hartree): -399.673485
Free energy at 298.15 K (Hartree): -399.711251
Heat capacity at 298.15 K (cal/mol K): 25.857
Atomization energy at 0 K (kcal/mol): -1400.6684864811
Atomization energy at 298.15 K (kcal/mol): -1409.939931956
Atomization enthalpy at 298.15 K (kcal/mol): -1418.237483463
Atomization free energy at 298.15 K (kcal/mol): -1299.079171944