Molecule SMILES: CC12CC3(O)CC3C1O2
Rotational constants A, B, C (GHz): 3.23175, 1.43666, 1.18353
Dipole moment mu (Debye): 1.0632
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1085.4736
Zero-point vibrational energy (Hartree): 0.158641
Internal energy at 0 K (Hartree): -423.007539
Internal energy at 298.15 K (Hartree): -422.999446
Enthalpy at 298.15 K (Hartree): -422.998502
Free energy at 298.15 K (Hartree): -423.039491
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1850.0515267231
Atomization energy at 298.15 K (kcal/mol): -1861.859991085
Atomization enthalpy at 298.15 K (kcal/mol): -1872.528899103
Atomization free energy at 298.15 K (kcal/mol): -1720.590772442