Molecule SMILES: CC(=O)C1(C)CCC1=O
Rotational constants A, B, C (GHz): 2.11236, 1.5011, 1.32178
Dipole moment mu (Debye): 1.9201
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1106.8227
Zero-point vibrational energy (Hartree): 0.155989
Internal energy at 0 K (Hartree): -423.063603
Internal energy at 298.15 K (Hartree): -423.053844
Enthalpy at 298.15 K (Hartree): -423.0529
Free energy at 298.15 K (Hartree): -423.099005
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -1885.2321912991
Atomization energy at 298.15 K (kcal/mol): -1895.9952256671
Atomization enthalpy at 298.15 K (kcal/mol): -1906.664133685
Atomization free energy at 298.15 K (kcal/mol): -1757.936343068