Molecule SMILES: CC12CC3(O)C4C(C13)N24
Rotational constants A, B, C (GHz): 3.15831, 1.78028, 1.45579
Dipole moment mu (Debye): 1.0087
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 939.6561
Zero-point vibrational energy (Hartree): 0.147315
Internal energy at 0 K (Hartree): -401.86363
Internal energy at 298.15 K (Hartree): -401.856237
Enthalpy at 298.15 K (Hartree): -401.855293
Free energy at 298.15 K (Hartree): -401.894793
Heat capacity at 298.15 K (cal/mol K): 30.362
Atomization energy at 0 K (kcal/mol): -1747.8190154611
Atomization energy at 298.15 K (kcal/mol): -1759.1781833791
Atomization enthalpy at 298.15 K (kcal/mol): -1769.254095392
Atomization free energy at 298.15 K (kcal/mol): -1624.496554218