Molecule SMILES: CC1CC2C(O)C1C2O
Rotational constants A, B, C (GHz): 2.76282, 1.36078, 1.21907
Dipole moment mu (Debye): 2.59
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1135.4629
Zero-point vibrational energy (Hartree): 0.184126
Internal energy at 0 K (Hartree): -424.211446
Internal energy at 298.15 K (Hartree): -424.203226
Enthalpy at 298.15 K (Hartree): -424.202282
Free energy at 298.15 K (Hartree): -424.243482
Heat capacity at 298.15 K (cal/mol K): 33.708
Atomization energy at 0 K (kcal/mol): -1977.6623844721
Atomization energy at 298.15 K (kcal/mol): -1991.168260679
Atomization enthalpy at 298.15 K (kcal/mol): -2003.0231607071
Atomization free energy at 298.15 K (kcal/mol): -1834.883379175