Molecule SMILES: O=C1COC2CC3C2C13
Rotational constants A, B, C (GHz): 2.78548, 1.85537, 1.39421
Dipole moment mu (Debye): 3.0814
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 937.3773
Zero-point vibrational energy (Hartree): 0.138018
Internal energy at 0 K (Hartree): -421.813968
Internal energy at 298.15 K (Hartree): -421.807215
Enthalpy at 298.15 K (Hartree): -421.80627
Free energy at 298.15 K (Hartree): -421.845126
Heat capacity at 298.15 K (cal/mol K): 27.31
Atomization energy at 0 K (kcal/mol): -1728.926601998
Atomization energy at 298.15 K (kcal/mol): -1739.798822932
Atomization enthalpy at 298.15 K (kcal/mol): -1749.281111431
Atomization free energy at 298.15 K (kcal/mol): -1612.338567343