Molecule SMILES: CC1(C)CC11CCCO1
Rotational constants A, B, C (GHz): 2.80905, 1.29696, 1.1194
Dipole moment mu (Debye): 1.4082
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1233.8635
Zero-point vibrational energy (Hartree): 0.205519
Internal energy at 0 K (Hartree): -388.29448
Internal energy at 298.15 K (Hartree): -388.285118
Enthalpy at 298.15 K (Hartree): -388.284174
Free energy at 298.15 K (Hartree): -388.328383
Heat capacity at 298.15 K (cal/mol K): 36.258
Atomization energy at 0 K (kcal/mol): -2166.1001996271
Atomization energy at 298.15 K (kcal/mol): -2180.6671935531
Atomization enthalpy at 298.15 K (kcal/mol): -2193.708085591
Atomization free energy at 298.15 K (kcal/mol): -2011.377815533