Molecule SMILES: CC1CC2(CC2)C1O
Rotational constants A, B, C (GHz): 3.09799, 1.79407, 1.45696
Dipole moment mu (Debye): 1.4267
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 960.7348
Zero-point vibrational energy (Hartree): 0.176725
Internal energy at 0 K (Hartree): -348.982056
Internal energy at 298.15 K (Hartree): -348.973741
Enthalpy at 298.15 K (Hartree): -348.972797
Free energy at 298.15 K (Hartree): -349.014463
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1874.2419986731
Atomization energy at 298.15 K (kcal/mol): -1886.7997087811
Atomization enthalpy at 298.15 K (kcal/mol): -1898.062240313
Atomization free energy at 298.15 K (kcal/mol): -1741.078941292