Molecule SMILES: CC12C3N4CC1C4C23O
Rotational constants A, B, C (GHz): 2.67994, 1.94989, 1.4585
Dipole moment mu (Debye): 0.4739
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 943.1773
Zero-point vibrational energy (Hartree): 0.148013
Internal energy at 0 K (Hartree): -401.850038
Internal energy at 298.15 K (Hartree): -401.842679
Enthalpy at 298.15 K (Hartree): -401.841734
Free energy at 298.15 K (Hartree): -401.881331
Heat capacity at 298.15 K (cal/mol K): 29.891
Atomization energy at 0 K (kcal/mol): -1739.289913133
Atomization energy at 298.15 K (kcal/mol): -1750.670416357
Atomization enthalpy at 298.15 K (kcal/mol): -1760.745700861
Atomization free energy at 298.15 K (kcal/mol): -1616.04902806