Molecule SMILES: CC12C3C4N3CC1C24O
Rotational constants A, B, C (GHz): 2.4718, 1.91807, 1.58933
Dipole moment mu (Debye): 1.4365
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 934.4647
Zero-point vibrational energy (Hartree): 0.14809
Internal energy at 0 K (Hartree): -401.886834
Internal energy at 298.15 K (Hartree): -401.879356
Enthalpy at 298.15 K (Hartree): -401.878411
Free energy at 298.15 K (Hartree): -401.918258
Heat capacity at 298.15 K (cal/mol K): 30.198
Atomization energy at 0 K (kcal/mol): -1762.3797342971
Atomization energy at 298.15 K (kcal/mol): -1773.68556395
Atomization enthalpy at 298.15 K (kcal/mol): -1783.760848454
Atomization free energy at 298.15 K (kcal/mol): -1639.221052903