Molecule SMILES: CC12C3C4N3C1C24O
Rotational constants A, B, C (GHz): 3.07662, 2.69738, 1.86601
Dipole moment mu (Debye): 1.2363
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 744.5988
Zero-point vibrational energy (Hartree): 0.117767
Internal energy at 0 K (Hartree): -362.532633
Internal energy at 298.15 K (Hartree): -362.52588
Enthalpy at 298.15 K (Hartree): -362.524936
Free energy at 298.15 K (Hartree): -362.563106
Heat capacity at 298.15 K (cal/mol K): 26.492
Atomization energy at 0 K (kcal/mol): -1444.30608985
Atomization energy at 298.15 K (kcal/mol): -1453.400577787
Atomization enthalpy at 298.15 K (kcal/mol): -1461.698129294
Atomization free energy at 298.15 K (kcal/mol): -1343.0487275741