Molecule SMILES: CC(=O)CC1C2CC1C2
Rotational constants A, B, C (GHz): 4.13231, 0.92962, 0.86591
Dipole moment mu (Debye): 2.472
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1426.7078
Zero-point vibrational energy (Hartree): 0.181885
Internal energy at 0 K (Hartree): -387.06076
Internal energy at 298.15 K (Hartree): -387.051873
Enthalpy at 298.15 K (Hartree): -387.050929
Free energy at 298.15 K (Hartree): -387.09586
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -2019.7814160611
Atomization energy at 298.15 K (kcal/mol): -2032.869371274
Atomization enthalpy at 298.15 K (kcal/mol): -2044.724271302
Atomization free energy at 298.15 K (kcal/mol): -1879.181122012