Molecule SMILES: CC1C(C)N1C1COC1
Rotational constants A, B, C (GHz): 2.82348, 1.12088, 0.93025
Dipole moment mu (Debye): 2.9832
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1349.5741
Zero-point vibrational energy (Hartree): 0.19276
Internal energy at 0 K (Hartree): -404.29304
Internal energy at 298.15 K (Hartree): -404.283109
Enthalpy at 298.15 K (Hartree): -404.282164
Free energy at 298.15 K (Hartree): -404.32906
Heat capacity at 298.15 K (cal/mol K): 35.574
Atomization energy at 0 K (kcal/mol): -2016.5924153231
Atomization energy at 298.15 K (kcal/mol): -2029.9131763751
Atomization enthalpy at 298.15 K (kcal/mol): -2042.360444899
Atomization free energy at 298.15 K (kcal/mol): -1869.5758417491