Molecule SMILES: CC12C3OC4CN1C4C23
Rotational constants A, B, C (GHz): 3.02014, 1.95497, 1.70308
Dipole moment mu (Debye): 0.6406
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 878.3957
Zero-point vibrational energy (Hartree): 0.149516
Internal energy at 0 K (Hartree): -401.882292
Internal energy at 298.15 K (Hartree): -401.875705
Enthalpy at 298.15 K (Hartree): -401.874761
Free energy at 298.15 K (Hartree): -401.912835
Heat capacity at 298.15 K (cal/mol K): 27.595
Atomization energy at 0 K (kcal/mol): -1759.5295884191
Atomization energy at 298.15 K (kcal/mol): -1771.394528591
Atomization enthalpy at 298.15 K (kcal/mol): -1781.470440604
Atomization free energy at 298.15 K (kcal/mol): -1635.818071596