Molecule SMILES: COC1COC(=N)CO1
Rotational constants A, B, C (GHz): 4.35623, 1.03644, 0.8716
Dipole moment mu (Debye): 2.6999
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1310.6801
Zero-point vibrational energy (Hartree): 0.147691
Internal energy at 0 K (Hartree): -476.21742
Internal energy at 298.15 K (Hartree): -476.208691
Enthalpy at 298.15 K (Hartree): -476.207747
Free energy at 298.15 K (Hartree): -476.251337
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1696.4737190451
Atomization energy at 298.15 K (kcal/mol): -1706.993279921
Atomization enthalpy at 298.15 K (kcal/mol): -1717.069191934
Atomization free energy at 298.15 K (kcal/mol): -1574.367370244