Molecule SMILES: CC12C3C4OC1C4C23O
Rotational constants A, B, C (GHz): 2.72445, 1.92146, 1.44971
Dipole moment mu (Debye): 1.8452
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 928.0746
Zero-point vibrational energy (Hartree): 0.135509
Internal energy at 0 K (Hartree): -421.737372
Internal energy at 298.15 K (Hartree): -421.730104
Enthalpy at 298.15 K (Hartree): -421.72916
Free energy at 298.15 K (Hartree): -421.768642
Heat capacity at 298.15 K (cal/mol K): 29.371
Atomization energy at 0 K (kcal/mol): -1680.8619226341
Atomization energy at 298.15 K (kcal/mol): -1691.410976433
Atomization enthalpy at 298.15 K (kcal/mol): -1700.893892441
Atomization free energy at 298.15 K (kcal/mol): -1564.344168987