Molecule SMILES: CC1CN1C1(C)COC1
Rotational constants A, B, C (GHz): 2.72399, 1.23522, 1.17124
Dipole moment mu (Debye): 2.0276
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1205.7692
Zero-point vibrational energy (Hartree): 0.192929
Internal energy at 0 K (Hartree): -404.294444
Internal energy at 298.15 K (Hartree): -404.285063
Enthalpy at 298.15 K (Hartree): -404.284119
Free energy at 298.15 K (Hartree): -404.32831
Heat capacity at 298.15 K (cal/mol K): 35.729
Atomization energy at 0 K (kcal/mol): -2017.473437959
Atomization energy at 298.15 K (kcal/mol): -2031.139328961
Atomization enthalpy at 298.15 K (kcal/mol): -2043.587224994
Atomization free energy at 298.15 K (kcal/mol): -1869.105209999