Molecule SMILES: CC1OC2(C)CN(C)C12
Rotational constants A, B, C (GHz): 1.95682, 1.83313, 1.13315
Dipole moment mu (Debye): 1.9646
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1188.624
Zero-point vibrational energy (Hartree): 0.192369
Internal energy at 0 K (Hartree): -404.313011
Internal energy at 298.15 K (Hartree): -404.303548
Enthalpy at 298.15 K (Hartree): -404.302604
Free energy at 298.15 K (Hartree): -404.34673
Heat capacity at 298.15 K (cal/mol K): 35.99
Atomization energy at 0 K (kcal/mol): -2029.1243975621
Atomization energy at 298.15 K (kcal/mol): -2042.738832826
Atomization enthalpy at 298.15 K (kcal/mol): -2055.186728859
Atomization free energy at 298.15 K (kcal/mol): -1880.663925779