Molecule SMILES: CC(=O)C1C2CC1C2
Rotational constants A, B, C (GHz): 4.34891, 1.57192, 1.38798
Dipole moment mu (Debye): 2.5356
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 953.0993
Zero-point vibrational energy (Hartree): 0.153833
Internal energy at 0 K (Hartree): -347.771365
Internal energy at 298.15 K (Hartree): -347.76386
Enthalpy at 298.15 K (Hartree): -347.762915
Free energy at 298.15 K (Hartree): -347.803717
Heat capacity at 298.15 K (cal/mol K): 28.193
Atomization energy at 0 K (kcal/mol): -1742.374119868
Atomization energy at 298.15 K (kcal/mol): -1753.663006778
Atomization enthalpy at 298.15 K (kcal/mol): -1763.738918791
Atomization free energy at 298.15 K (kcal/mol): -1622.547511264