Molecule SMILES: CC12OC3C4C(C14)C23
Rotational constants A, B, C (GHz): 4.00345, 2.55234, 2.13993
Dipole moment mu (Debye): 1.6095
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 699.5839
Zero-point vibrational energy (Hartree): 0.13115
Internal energy at 0 K (Hartree): -346.526423
Internal energy at 298.15 K (Hartree): -346.520523
Enthalpy at 298.15 K (Hartree): -346.519579
Free energy at 298.15 K (Hartree): -346.555965
Heat capacity at 298.15 K (cal/mol K): 24.657
Atomization energy at 0 K (kcal/mol): -1589.0134303041
Atomization energy at 298.15 K (kcal/mol): -1599.532363671
Atomization enthalpy at 298.15 K (kcal/mol): -1608.422911183
Atomization free energy at 298.15 K (kcal/mol): -1480.794483182