Molecule SMILES: O=C1OC2CC3CC2C13
Rotational constants A, B, C (GHz): 3.44617, 1.68263, 1.5144
Dipole moment mu (Debye): 4.5381
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 905.6856
Zero-point vibrational energy (Hartree): 0.140179
Internal energy at 0 K (Hartree): -421.859844
Internal energy at 298.15 K (Hartree): -421.853872
Enthalpy at 298.15 K (Hartree): -421.852928
Free energy at 298.15 K (Hartree): -421.890056
Heat capacity at 298.15 K (cal/mol K): 25.307
Atomization energy at 0 K (kcal/mol): -1757.7142048821
Atomization energy at 298.15 K (kcal/mol): -1769.076510345
Atomization enthalpy at 298.15 K (kcal/mol): -1778.559426353
Atomization free energy at 298.15 K (kcal/mol): -1640.532546713