Molecule SMILES: COC1(C)COC(=N)O1
Rotational constants A, B, C (GHz): 2.71561, 1.35958, 1.19824
Dipole moment mu (Debye): 3.744
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1121.8381
Zero-point vibrational energy (Hartree): 0.146633
Internal energy at 0 K (Hartree): -476.245563
Internal energy at 298.15 K (Hartree): -476.236663
Enthalpy at 298.15 K (Hartree): -476.235719
Free energy at 298.15 K (Hartree): -476.279337
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1714.1337048321
Atomization energy at 298.15 K (kcal/mol): -1724.5459616691
Atomization enthalpy at 298.15 K (kcal/mol): -1734.6218736821
Atomization free energy at 298.15 K (kcal/mol): -1591.937622244