Molecule SMILES: CC1OC2CN(C)C12
Rotational constants A, B, C (GHz): 3.3535, 1.92994, 1.47408
Dipole moment mu (Debye): 2.0048
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 924.2435
Zero-point vibrational energy (Hartree): 0.165123
Internal energy at 0 K (Hartree): -365.014517
Internal energy at 298.15 K (Hartree): -365.006696
Enthalpy at 298.15 K (Hartree): -365.005751
Free energy at 298.15 K (Hartree): -365.0464
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1746.0073969781
Atomization energy at 298.15 K (kcal/mol): -1757.985916279
Atomization enthalpy at 298.15 K (kcal/mol): -1768.654824297
Atomization free energy at 298.15 K (kcal/mol): -1618.892898848