Molecule SMILES: c1nc(on1)OCCO
Rotational constants A, B, C (GHz): 5.71288, 0.83296, 0.76225
Dipole moment mu (Debye): 1.4897
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1429.0286
Zero-point vibrational energy (Hartree): 0.11287
Internal energy at 0 K (Hartree): -491.067962
Internal energy at 298.15 K (Hartree): -491.059821
Enthalpy at 298.15 K (Hartree): -491.058877
Free energy at 298.15 K (Hartree): -491.102106
Heat capacity at 298.15 K (cal/mol K): 28.456
Atomization energy at 0 K (kcal/mol): -1454.4259274931
Atomization energy at 298.15 K (kcal/mol): -1462.64817792
Atomization enthalpy at 298.15 K (kcal/mol): -1470.945101918
Atomization free energy at 298.15 K (kcal/mol): -1352.210358974