Molecule SMILES: CC1(CCC(=O)C1)C
Rotational constants A, B, C (GHz): 3.51941, 1.5165, 1.40766
Dipole moment mu (Debye): 2.8792
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 997.3116
Zero-point vibrational energy (Hartree): 0.176309
Internal energy at 0 K (Hartree): -349.052602
Internal energy at 298.15 K (Hartree): -349.044282
Enthalpy at 298.15 K (Hartree): -349.043338
Free energy at 298.15 K (Hartree): -349.084961
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1918.510248587
Atomization energy at 298.15 K (kcal/mol): -1931.0648211501
Atomization enthalpy at 298.15 K (kcal/mol): -1942.327352682
Atomization free energy at 298.15 K (kcal/mol): -1785.3170707741