Molecule SMILES: CC12OC3C(O1)C3C=C2
Rotational constants A, B, C (GHz): 3.05011, 2.00765, 1.69963
Dipole moment mu (Debye): 1.0595
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 860.024
Zero-point vibrational energy (Hartree): 0.137036
Internal energy at 0 K (Hartree): -421.825404
Internal energy at 298.15 K (Hartree): -421.818781
Enthalpy at 298.15 K (Hartree): -421.817837
Free energy at 298.15 K (Hartree): -421.855834
Heat capacity at 298.15 K (cal/mol K): 28.11
Atomization energy at 0 K (kcal/mol): -1736.102794922
Atomization energy at 298.15 K (kcal/mol): -1747.0565920261
Atomization enthalpy at 298.15 K (kcal/mol): -1756.539508034
Atomization free energy at 298.15 K (kcal/mol): -1619.057933715