Molecule SMILES: CC12C3N4CC(C14)C23O
Rotational constants A, B, C (GHz): 2.71823, 1.93003, 1.45702
Dipole moment mu (Debye): 1.0564
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 946.916
Zero-point vibrational energy (Hartree): 0.147906
Internal energy at 0 K (Hartree): -401.849598
Internal energy at 298.15 K (Hartree): -401.842202
Enthalpy at 298.15 K (Hartree): -401.841257
Free energy at 298.15 K (Hartree): -401.880932
Heat capacity at 298.15 K (cal/mol K): 29.952
Atomization energy at 0 K (kcal/mol): -1739.0138091731
Atomization energy at 298.15 K (kcal/mol): -1750.371094564
Atomization enthalpy at 298.15 K (kcal/mol): -1760.446379068
Atomization free energy at 298.15 K (kcal/mol): -1615.798651969