Molecule SMILES: OC1C2OC1C1NC21
Rotational constants A, B, C (GHz): 4.39333, 2.02894, 1.88469
Dipole moment mu (Debye): 2.6559
Isotropic polarizability alpha (Bohr^3): 59.11
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 737.129
Zero-point vibrational energy (Hartree): 0.1211
Internal energy at 0 K (Hartree): -399.716921
Internal energy at 298.15 K (Hartree): -399.711187
Enthalpy at 298.15 K (Hartree): -399.710243
Free energy at 298.15 K (Hartree): -399.746404
Heat capacity at 298.15 K (cal/mol K): 24.156
Atomization energy at 0 K (kcal/mol): -1423.2726156791
Atomization energy at 298.15 K (kcal/mol): -1433.005907778
Atomization enthalpy at 298.15 K (kcal/mol): -1441.303459285
Atomization free energy at 298.15 K (kcal/mol): -1321.137995821