Molecule SMILES: O=C1CC23OC(C=C2)C13
Rotational constants A, B, C (GHz): 3.40937, 1.59636, 1.49375
Dipole moment mu (Debye): 0.8718
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 901.1302
Zero-point vibrational energy (Hartree): 0.111679
Internal energy at 0 K (Hartree): -420.500505
Internal energy at 298.15 K (Hartree): -420.493917
Enthalpy at 298.15 K (Hartree): -420.492973
Free energy at 298.15 K (Hartree): -420.531311
Heat capacity at 298.15 K (cal/mol K): 27.048
Atomization energy at 0 K (kcal/mol): -1532.568368245
Atomization energy at 298.15 K (kcal/mol): -1541.767022676
Atomization enthalpy at 298.15 K (kcal/mol): -1550.063946674
Atomization free energy at 298.15 K (kcal/mol): -1429.130412194