Molecule SMILES: CC(=N)OC1(C)COC1
Rotational constants A, B, C (GHz): 3.10946, 1.07737, 1.0583
Dipole moment mu (Debye): 2.8539
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1269.7031
Zero-point vibrational energy (Hartree): 0.168993
Internal energy at 0 K (Hartree): -440.278286
Internal energy at 298.15 K (Hartree): -440.268668
Enthalpy at 298.15 K (Hartree): -440.267724
Free energy at 298.15 K (Hartree): -440.312961
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -1871.000914688
Atomization energy at 298.15 K (kcal/mol): -1882.74035306
Atomization enthalpy at 298.15 K (kcal/mol): -1894.002257083
Atomization free energy at 298.15 K (kcal/mol): -1736.255279609