Molecule SMILES: CC1(O)CCC2(CC2)C1
Rotational constants A, B, C (GHz): 3.00831, 1.15386, 1.1138
Dipole moment mu (Debye): 1.3731
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1251.0883
Zero-point vibrational energy (Hartree): 0.205528
Internal energy at 0 K (Hartree): -388.297773
Internal energy at 298.15 K (Hartree): -388.288505
Enthalpy at 298.15 K (Hartree): -388.287561
Free energy at 298.15 K (Hartree): -388.331756
Heat capacity at 298.15 K (cal/mol K): 36.856
Atomization energy at 0 K (kcal/mol): -2168.1665867641
Atomization energy at 298.15 K (kcal/mol): -2182.792566536
Atomization enthalpy at 298.15 K (kcal/mol): -2195.833458574
Atomization free energy at 298.15 K (kcal/mol): -2013.49440339