Molecule SMILES: CC1(CC1)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.66035, 1.26741, 1.12462
Dipole moment mu (Debye): 1.8732
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1202.6815
Zero-point vibrational energy (Hartree): 0.181172
Internal energy at 0 K (Hartree): -424.19297
Internal energy at 298.15 K (Hartree): -424.183591
Enthalpy at 298.15 K (Hartree): -424.182647
Free energy at 298.15 K (Hartree): -424.226836
Heat capacity at 298.15 K (cal/mol K): 36.029
Atomization energy at 0 K (kcal/mol): -1966.0685281881
Atomization energy at 298.15 K (kcal/mol): -1978.8471214641
Atomization enthalpy at 298.15 K (kcal/mol): -1990.702021492
Atomization free energy at 298.15 K (kcal/mol): -1824.4378643611