Molecule SMILES: COC1OC(=N)CC1O
Rotational constants A, B, C (GHz): 2.20822, 1.54249, 1.02241
Dipole moment mu (Debye): 3.0068
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1178.0417
Zero-point vibrational energy (Hartree): 0.147605
Internal energy at 0 K (Hartree): -476.237881
Internal energy at 298.15 K (Hartree): -476.229084
Enthalpy at 298.15 K (Hartree): -476.22814
Free energy at 298.15 K (Hartree): -476.2717
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1709.3131806941
Atomization energy at 298.15 K (kcal/mol): -1719.790070958
Atomization enthalpy at 298.15 K (kcal/mol): -1729.865982971
Atomization free energy at 298.15 K (kcal/mol): -1587.145336011