Molecule SMILES: CCC1C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.80559, 1.41013, 1.2638
Dipole moment mu (Debye): 1.2371
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1140.8482
Zero-point vibrational energy (Hartree): 0.197829
Internal energy at 0 K (Hartree): -350.199462
Internal energy at 298.15 K (Hartree): -350.189403
Enthalpy at 298.15 K (Hartree): -350.188459
Free energy at 298.15 K (Hartree): -350.233763
Heat capacity at 298.15 K (cal/mol K): 37.081
Atomization energy at 0 K (kcal/mol): -2010.323600413
Atomization energy at 298.15 K (kcal/mol): -2023.5640403131
Atomization enthalpy at 298.15 K (kcal/mol): -2036.012563855
Atomization free energy at 298.15 K (kcal/mol): -1864.9780833061