Molecule SMILES: CCC12OC3C(C13)C2C
Rotational constants A, B, C (GHz): 2.53714, 1.63323, 1.29537
Dipole moment mu (Debye): 1.4907
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1089.0992
Zero-point vibrational energy (Hartree): 0.181667
Internal energy at 0 K (Hartree): -387.03603
Internal energy at 298.15 K (Hartree): -387.027423
Enthalpy at 298.15 K (Hartree): -387.026479
Free energy at 298.15 K (Hartree): -387.069014
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -2004.263118491
Atomization energy at 298.15 K (kcal/mol): -2017.526776224
Atomization enthalpy at 298.15 K (kcal/mol): -2029.381676252
Atomization free energy at 298.15 K (kcal/mol): -1862.335015398