Molecule SMILES: CCOC1C2NC1C2O
Rotational constants A, B, C (GHz): 3.81636, 0.91773, 0.83201
Dipole moment mu (Debye): 2.6941
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1455.9261
Zero-point vibrational energy (Hartree): 0.170108
Internal energy at 0 K (Hartree): -440.195109
Internal energy at 298.15 K (Hartree): -440.186074
Enthalpy at 298.15 K (Hartree): -440.185129
Free energy at 298.15 K (Hartree): -440.22953
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -1818.806598595
Atomization energy at 298.15 K (kcal/mol): -1830.9118747141
Atomization enthalpy at 298.15 K (kcal/mol): -1842.173151228
Atomization free energy at 298.15 K (kcal/mol): -1683.90157623