Molecule SMILES: CC1CC2(CCC2)O1
Rotational constants A, B, C (GHz): 5.11079, 1.32624, 1.30092
Dipole moment mu (Debye): 1.4423
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1051.8988
Zero-point vibrational energy (Hartree): 0.177003
Internal energy at 0 K (Hartree): -348.99008
Internal energy at 298.15 K (Hartree): -348.982155
Enthalpy at 298.15 K (Hartree): -348.981211
Free energy at 298.15 K (Hartree): -349.022573
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -1879.277130889
Atomization energy at 298.15 K (kcal/mol): -1892.079569507
Atomization enthalpy at 298.15 K (kcal/mol): -1903.342101039
Atomization free energy at 298.15 K (kcal/mol): -1746.1680392821