Molecule SMILES: CC1OC11CN2C(C)C12
Rotational constants A, B, C (GHz): 2.92936, 1.31682, 1.13847
Dipole moment mu (Debye): 2.7692
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1167.6204
Zero-point vibrational energy (Hartree): 0.169488
Internal energy at 0 K (Hartree): -403.084718
Internal energy at 298.15 K (Hartree): -403.07591
Enthalpy at 298.15 K (Hartree): -403.074966
Free energy at 298.15 K (Hartree): -403.118007
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1886.2111053391
Atomization energy at 298.15 K (kcal/mol): -1898.45945351
Atomization enthalpy at 298.15 K (kcal/mol): -1909.721357533
Atomization free energy at 298.15 K (kcal/mol): -1750.851766458