Molecule SMILES: CC1CC(O)C2(CC2)O1
Rotational constants A, B, C (GHz): 2.55, 1.45673, 1.23256
Dipole moment mu (Debye): 2.5105
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1135.9309
Zero-point vibrational energy (Hartree): 0.181888
Internal energy at 0 K (Hartree): -424.219633
Internal energy at 298.15 K (Hartree): -424.21066
Enthalpy at 298.15 K (Hartree): -424.209716
Free energy at 298.15 K (Hartree): -424.253269
Heat capacity at 298.15 K (cal/mol K): 34.932
Atomization energy at 0 K (kcal/mol): -1982.7998006551
Atomization energy at 298.15 K (kcal/mol): -1995.8331625851
Atomization enthalpy at 298.15 K (kcal/mol): -2007.6880626131
Atomization free energy at 298.15 K (kcal/mol): -1841.024809758