Molecule SMILES: CC12C3C4CC(N13)C24O
Rotational constants A, B, C (GHz): 2.70774, 1.97485, 1.49876
Dipole moment mu (Debye): 2.0346
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 934.206
Zero-point vibrational energy (Hartree): 0.147491
Internal energy at 0 K (Hartree): -401.865683
Internal energy at 298.15 K (Hartree): -401.858114
Enthalpy at 298.15 K (Hartree): -401.85717
Free energy at 298.15 K (Hartree): -401.897197
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1749.1072914381
Atomization energy at 298.15 K (kcal/mol): -1760.3560177721
Atomization enthalpy at 298.15 K (kcal/mol): -1770.431929785
Atomization free energy at 298.15 K (kcal/mol): -1626.0050858541