Molecule SMILES: CC12CC3OC4C(C14)C23
Rotational constants A, B, C (GHz): 3.06309, 1.98438, 1.58728
Dipole moment mu (Debye): 1.4922
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 902.7648
Zero-point vibrational energy (Hartree): 0.161146
Internal energy at 0 K (Hartree): -385.848078
Internal energy at 298.15 K (Hartree): -385.841456
Enthalpy at 298.15 K (Hartree): -385.840511
Free energy at 298.15 K (Hartree): -385.878522
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1886.664166837
Atomization energy at 298.15 K (kcal/mol): -1899.396324447
Atomization enthalpy at 298.15 K (kcal/mol): -1910.064604956
Atomization free energy at 298.15 K (kcal/mol): -1756.513152656