Molecule SMILES: CC1OC2C3N4CC13C24
Rotational constants A, B, C (GHz): 3.33218, 1.81186, 1.44662
Dipole moment mu (Debye): 1.6984
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 930.9731
Zero-point vibrational energy (Hartree): 0.148852
Internal energy at 0 K (Hartree): -401.824488
Internal energy at 298.15 K (Hartree): -401.817794
Enthalpy at 298.15 K (Hartree): -401.81685
Free energy at 298.15 K (Hartree): -401.855225
Heat capacity at 298.15 K (cal/mol K): 27.812
Atomization energy at 0 K (kcal/mol): -1723.257058183
Atomization energy at 298.15 K (kcal/mol): -1735.054854892
Atomization enthalpy at 298.15 K (kcal/mol): -1745.130766905
Atomization free energy at 298.15 K (kcal/mol): -1599.667278106