Molecule SMILES: CC1CC2C(CO)C2C1
Rotational constants A, B, C (GHz): 2.55724, 1.14382, 1.02331
Dipole moment mu (Debye): 1.9766
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1318.8122
Zero-point vibrational energy (Hartree): 0.20715
Internal energy at 0 K (Hartree): -388.287054
Internal energy at 298.15 K (Hartree): -388.277866
Enthalpy at 298.15 K (Hartree): -388.276921
Free energy at 298.15 K (Hartree): -388.321276
Heat capacity at 298.15 K (cal/mol K): 35.555
Atomization energy at 0 K (kcal/mol): -2161.4403177931
Atomization energy at 298.15 K (kcal/mol): -2176.1164982851
Atomization enthalpy at 298.15 K (kcal/mol): -2189.156762814
Atomization free energy at 298.15 K (kcal/mol): -2006.9181090701