Molecule SMILES: CCC(=O)C1(CC1)C
Rotational constants A, B, C (GHz): 3.68464, 1.42281, 1.13917
Dipole moment mu (Debye): 2.5862
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1120.9038
Zero-point vibrational energy (Hartree): 0.175043
Internal energy at 0 K (Hartree): -349.025497
Internal energy at 298.15 K (Hartree): -349.016297
Enthalpy at 298.15 K (Hartree): -349.015353
Free energy at 298.15 K (Hartree): -349.059636
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1901.501617142
Atomization energy at 298.15 K (kcal/mol): -1913.503981785
Atomization enthalpy at 298.15 K (kcal/mol): -1924.766513317
Atomization free energy at 298.15 K (kcal/mol): -1769.425405349