Molecule SMILES: CC12COC(C1)C1CN21
Rotational constants A, B, C (GHz): 2.31857, 2.22763, 1.54443
Dipole moment mu (Debye): 1.8894
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 941.0846
Zero-point vibrational energy (Hartree): 0.173582
Internal energy at 0 K (Hartree): -403.125902
Internal energy at 298.15 K (Hartree): -403.118806
Enthalpy at 298.15 K (Hartree): -403.117861
Free energy at 298.15 K (Hartree): -403.156789
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1912.0544359951
Atomization energy at 298.15 K (kcal/mol): -1925.377079574
Atomization enthalpy at 298.15 K (kcal/mol): -1936.638356088
Atomization free energy at 298.15 K (kcal/mol): -1775.187820496