Molecule SMILES: CC(=O)C1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.46773, 1.60275, 1.1071
Dipole moment mu (Debye): 2.1772
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1098.8657
Zero-point vibrational energy (Hartree): 0.134184
Internal energy at 0 K (Hartree): -421.837858
Internal energy at 298.15 K (Hartree): -421.829394
Enthalpy at 298.15 K (Hartree): -421.82845
Free energy at 298.15 K (Hartree): -421.871377
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1743.9177920081
Atomization energy at 298.15 K (kcal/mol): -1753.716345043
Atomization enthalpy at 298.15 K (kcal/mol): -1763.199261051
Atomization free energy at 298.15 K (kcal/mol): -1628.811306102