Molecule SMILES: O=C1C2CC3(CC3)C1O2
Rotational constants A, B, C (GHz): 3.09792, 1.48422, 1.31992
Dipole moment mu (Debye): 2.6662
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1009.8352
Zero-point vibrational energy (Hartree): 0.136468
Internal energy at 0 K (Hartree): -421.79605
Internal energy at 298.15 K (Hartree): -421.788859
Enthalpy at 298.15 K (Hartree): -421.787914
Free energy at 298.15 K (Hartree): -421.827694
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1717.6828957361
Atomization energy at 298.15 K (kcal/mol): -1728.280267728
Atomization enthalpy at 298.15 K (kcal/mol): -1737.762556227
Atomization free energy at 298.15 K (kcal/mol): -1601.399830455