Molecule SMILES: O=CC1OC2C3CC2C13
Rotational constants A, B, C (GHz): 3.98595, 1.36507, 1.30708
Dipole moment mu (Debye): 3.3422
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1004.908
Zero-point vibrational energy (Hartree): 0.136733
Internal energy at 0 K (Hartree): -421.78315
Internal energy at 298.15 K (Hartree): -421.776262
Enthalpy at 298.15 K (Hartree): -421.775317
Free energy at 298.15 K (Hartree): -421.814862
Heat capacity at 298.15 K (cal/mol K): 26.936
Atomization energy at 0 K (kcal/mol): -1709.588029636
Atomization energy at 298.15 K (kcal/mol): -1720.375536855
Atomization enthalpy at 298.15 K (kcal/mol): -1729.857825354
Atomization free energy at 298.15 K (kcal/mol): -1593.347634967