Molecule SMILES: C1C2CC34CC3(CO4)N12
Rotational constants A, B, C (GHz): 3.35026, 1.72151, 1.60694
Dipole moment mu (Debye): 1.7451
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 902.6004
Zero-point vibrational energy (Hartree): 0.149367
Internal energy at 0 K (Hartree): -401.855323
Internal energy at 298.15 K (Hartree): -401.848695
Enthalpy at 298.15 K (Hartree): -401.84775
Free energy at 298.15 K (Hartree): -401.885837
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1742.6062981981
Atomization energy at 298.15 K (kcal/mol): -1754.4455105011
Atomization enthalpy at 298.15 K (kcal/mol): -1764.520795005
Atomization free energy at 298.15 K (kcal/mol): -1618.8765836141