Molecule SMILES: CCC1C(C)C1(O)CC
Rotational constants A, B, C (GHz): 2.10904, 1.15128, 0.92077
Dipole moment mu (Debye): 1.3138
Isotropic polarizability alpha (Bohr^3): 89.66
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1473.2093
Zero-point vibrational energy (Hartree): 0.226401
Internal energy at 0 K (Hartree): -389.491383
Internal energy at 298.15 K (Hartree): -389.479988
Enthalpy at 298.15 K (Hartree): -389.479044
Free energy at 298.15 K (Hartree): -389.527817
Heat capacity at 298.15 K (cal/mol K): 41.952
Atomization energy at 0 K (kcal/mol): -2289.31598434
Atomization energy at 298.15 K (kcal/mol): -2304.3843579571
Atomization enthalpy at 298.15 K (kcal/mol): -2318.611242005
Atomization free energy at 298.15 K (kcal/mol): -2122.8108637531