Molecule SMILES: CCC1CC(=O)CC1C
Rotational constants A, B, C (GHz): 2.38132, 1.16897, 0.89067
Dipole moment mu (Debye): 3.0024
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1403.5193
Zero-point vibrational energy (Hartree): 0.205172
Internal energy at 0 K (Hartree): -388.338327
Internal energy at 298.15 K (Hartree): -388.328603
Enthalpy at 298.15 K (Hartree): -388.327659
Free energy at 298.15 K (Hartree): -388.373031
Heat capacity at 298.15 K (cal/mol K): 36.803
Atomization energy at 0 K (kcal/mol): -2193.61458675
Atomization energy at 298.15 K (kcal/mol): -2207.9544224181
Atomization enthalpy at 298.15 K (kcal/mol): -2220.995314456
Atomization free energy at 298.15 K (kcal/mol): -2039.3948373651