Molecule SMILES: CC12C3C4C(N13)C24O
Rotational constants A, B, C (GHz): 3.22757, 2.61432, 1.83376
Dipole moment mu (Debye): 2.6739
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 748.6464
Zero-point vibrational energy (Hartree): 0.117635
Internal energy at 0 K (Hartree): -362.535145
Internal energy at 298.15 K (Hartree): -362.528368
Enthalpy at 298.15 K (Hartree): -362.527424
Free energy at 298.15 K (Hartree): -362.565602
Heat capacity at 298.15 K (cal/mol K): 26.679
Atomization energy at 0 K (kcal/mol): -1445.8823924581
Atomization energy at 298.15 K (kcal/mol): -1454.9618201791
Atomization enthalpy at 298.15 K (kcal/mol): -1463.259371686
Atomization free energy at 298.15 K (kcal/mol): -1344.6149900381