Molecule SMILES: CC12COC34CN(C13)C24
Rotational constants A, B, C (GHz): 2.98832, 2.02346, 1.43707
Dipole moment mu (Debye): 1.117
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 925.7745
Zero-point vibrational energy (Hartree): 0.148207
Internal energy at 0 K (Hartree): -401.823769
Internal energy at 298.15 K (Hartree): -401.81691
Enthalpy at 298.15 K (Hartree): -401.815966
Free energy at 298.15 K (Hartree): -401.854516
Heat capacity at 298.15 K (cal/mol K): 28.516
Atomization energy at 0 K (kcal/mol): -1722.8058792121
Atomization energy at 298.15 K (kcal/mol): -1734.500136936
Atomization enthalpy at 298.15 K (kcal/mol): -1744.576048949
Atomization free energy at 298.15 K (kcal/mol): -1599.222374225