Molecule SMILES: CC1N2C3C4COC13C24
Rotational constants A, B, C (GHz): 3.70094, 1.65844, 1.40754
Dipole moment mu (Debye): 0.6862
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 957.4066
Zero-point vibrational energy (Hartree): 0.148584
Internal energy at 0 K (Hartree): -401.822969
Internal energy at 298.15 K (Hartree): -401.816192
Enthalpy at 298.15 K (Hartree): -401.815248
Free energy at 298.15 K (Hartree): -401.853759
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1722.303872012
Atomization energy at 298.15 K (kcal/mol): -1734.0495854741
Atomization enthalpy at 298.15 K (kcal/mol): -1744.125497487
Atomization free energy at 298.15 K (kcal/mol): -1598.7473499121