Molecule SMILES: CC1CCC11CCCO1
Rotational constants A, B, C (GHz): 2.59227, 1.39538, 1.18742
Dipole moment mu (Debye): 1.3318
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1189.4415
Zero-point vibrational energy (Hartree): 0.206898
Internal energy at 0 K (Hartree): -388.29896
Internal energy at 298.15 K (Hartree): -388.290134
Enthalpy at 298.15 K (Hartree): -388.289189
Free energy at 298.15 K (Hartree): -388.332523
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -2168.9114399471
Atomization energy at 298.15 K (kcal/mol): -2183.8147786971
Atomization enthalpy at 298.15 K (kcal/mol): -2196.855043226
Atomization free energy at 298.15 K (kcal/mol): -2013.9757027931