Molecule SMILES: CC1(CCC(=O)C1=O)C
Rotational constants A, B, C (GHz): 2.42153, 1.50556, 1.17572
Dipole moment mu (Debye): 4.4635
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0866
HOMO-LUMO gap (Hartree): 0.1417
Electronic spatial extent r2 (Bohr^2): 1122.1155
Zero-point vibrational energy (Hartree): 0.157529
Internal energy at 0 K (Hartree): -423.075112
Internal energy at 298.15 K (Hartree): -423.065969
Enthalpy at 298.15 K (Hartree): -423.065025
Free energy at 298.15 K (Hartree): -423.108856
Heat capacity at 298.15 K (cal/mol K): 34.237
Atomization energy at 0 K (kcal/mol): -1892.4541923801
Atomization energy at 298.15 K (kcal/mol): -1903.6037722921
Atomization enthalpy at 298.15 K (kcal/mol): -1914.27268031
Atomization free energy at 298.15 K (kcal/mol): -1764.1179342271