Molecule SMILES: O=C1OC2CC3CC1C23
Rotational constants A, B, C (GHz): 3.10819, 1.81086, 1.4329
Dipole moment mu (Debye): 4.4522
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 919.5674
Zero-point vibrational energy (Hartree): 0.138993
Internal energy at 0 K (Hartree): -421.84868
Internal energy at 298.15 K (Hartree): -421.842279
Enthalpy at 298.15 K (Hartree): -421.841335
Free energy at 298.15 K (Hartree): -421.879482
Heat capacity at 298.15 K (cal/mol K): 26.154
Atomization energy at 0 K (kcal/mol): -1750.7086944061
Atomization energy at 298.15 K (kcal/mol): -1761.8017985081
Atomization enthalpy at 298.15 K (kcal/mol): -1771.284714516
Atomization free energy at 298.15 K (kcal/mol): -1633.897266547