Molecule SMILES: CC(=O)C1C2CCC12
Rotational constants A, B, C (GHz): 4.1668, 1.60622, 1.42251
Dipole moment mu (Debye): 2.5755
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 947.7857
Zero-point vibrational energy (Hartree): 0.153578
Internal energy at 0 K (Hartree): -347.795859
Internal energy at 298.15 K (Hartree): -347.788103
Enthalpy at 298.15 K (Hartree): -347.787158
Free energy at 298.15 K (Hartree): -347.82843
Heat capacity at 298.15 K (cal/mol K): 29.074
Atomization energy at 0 K (kcal/mol): -1757.744325314
Atomization energy at 298.15 K (kcal/mol): -1768.875707465
Atomization enthalpy at 298.15 K (kcal/mol): -1778.951619478
Atomization free energy at 298.15 K (kcal/mol): -1638.055141181