Molecule SMILES: O=C1CC2C3CC(O1)C23
Rotational constants A, B, C (GHz): 3.43717, 1.60429, 1.3433
Dipole moment mu (Debye): 4.5991
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 958.8421
Zero-point vibrational energy (Hartree): 0.138572
Internal energy at 0 K (Hartree): -421.841191
Internal energy at 298.15 K (Hartree): -421.83454
Enthalpy at 298.15 K (Hartree): -421.833596
Free energy at 298.15 K (Hartree): -421.872363
Heat capacity at 298.15 K (cal/mol K): 26.96
Atomization energy at 0 K (kcal/mol): -1746.0092795051
Atomization energy at 298.15 K (kcal/mol): -1756.9455063571
Atomization enthalpy at 298.15 K (kcal/mol): -1766.428422365
Atomization free energy at 298.15 K (kcal/mol): -1629.430029976