Molecule SMILES: CC12CC3C4C(N13)C24O
Rotational constants A, B, C (GHz): 2.36047, 2.23316, 1.61411
Dipole moment mu (Debye): 2.4169
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 902.766
Zero-point vibrational energy (Hartree): 0.147671
Internal energy at 0 K (Hartree): -401.858593
Internal energy at 298.15 K (Hartree): -401.851241
Enthalpy at 298.15 K (Hartree): -401.850297
Free energy at 298.15 K (Hartree): -401.889762
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1744.6582526281
Atomization energy at 298.15 K (kcal/mol): -1756.0431484151
Atomization enthalpy at 298.15 K (kcal/mol): -1766.119060428
Atomization free energy at 298.15 K (kcal/mol): -1621.3395564391