Molecule SMILES: CC1(CC2CC2)CCO1
Rotational constants A, B, C (GHz): 3.45343, 0.96855, 0.8996
Dipole moment mu (Debye): 1.4691
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1428.8274
Zero-point vibrational energy (Hartree): 0.205081
Internal energy at 0 K (Hartree): -388.266992
Internal energy at 298.15 K (Hartree): -388.257451
Enthalpy at 298.15 K (Hartree): -388.256507
Free energy at 298.15 K (Hartree): -388.301874
Heat capacity at 298.15 K (cal/mol K): 36.033
Atomization energy at 0 K (kcal/mol): -2148.8512322351
Atomization energy at 298.15 K (kcal/mol): -2163.3059020501
Atomization enthalpy at 298.15 K (kcal/mol): -2176.346794088
Atomization free energy at 298.15 K (kcal/mol): -1994.7431794521