Molecule SMILES: CC(O)CC1C2CC1C2
Rotational constants A, B, C (GHz): 3.86182, 0.90895, 0.85836
Dipole moment mu (Debye): 1.3886
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1474.9352
Zero-point vibrational energy (Hartree): 0.205933
Internal energy at 0 K (Hartree): -388.239571
Internal energy at 298.15 K (Hartree): -388.230429
Enthalpy at 298.15 K (Hartree): -388.229484
Free energy at 298.15 K (Hartree): -388.274003
Heat capacity at 298.15 K (cal/mol K): 35.469
Atomization energy at 0 K (kcal/mol): -2131.6443079461
Atomization energy at 298.15 K (kcal/mol): -2146.349353852
Atomization enthalpy at 298.15 K (kcal/mol): -2159.389618381
Atomization free energy at 298.15 K (kcal/mol): -1977.253876113