Molecule SMILES: CCOC1C2NC2C1O
Rotational constants A, B, C (GHz): 3.22627, 1.09954, 0.97613
Dipole moment mu (Debye): 2.3607
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1300.3364
Zero-point vibrational energy (Hartree): 0.170488
Internal energy at 0 K (Hartree): -440.227135
Internal energy at 298.15 K (Hartree): -440.218129
Enthalpy at 298.15 K (Hartree): -440.217185
Free energy at 298.15 K (Hartree): -440.261302
Heat capacity at 298.15 K (cal/mol K): 33.697
Atomization energy at 0 K (kcal/mol): -1838.903201829
Atomization energy at 298.15 K (kcal/mol): -1851.026675709
Atomization enthalpy at 298.15 K (kcal/mol): -1862.288579732
Atomization free energy at 298.15 K (kcal/mol): -1703.8387921781