Molecule SMILES: CCCC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 4.43558, 0.75324, 0.72248
Dipole moment mu (Debye): 1.4313
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1709.7693
Zero-point vibrational energy (Hartree): 0.204562
Internal energy at 0 K (Hartree): -388.26876
Internal energy at 298.15 K (Hartree): -388.25906
Enthalpy at 298.15 K (Hartree): -388.258116
Free energy at 298.15 K (Hartree): -388.304138
Heat capacity at 298.15 K (cal/mol K): 36.391
Atomization energy at 0 K (kcal/mol): -2149.9606681471
Atomization energy at 298.15 K (kcal/mol): -2164.3155640311
Atomization enthalpy at 298.15 K (kcal/mol): -2177.356456069
Atomization free energy at 298.15 K (kcal/mol): -1996.1638598281