Molecule SMILES: CC1CC1C1(C)CCO1
Rotational constants A, B, C (GHz): 2.56045, 1.29764, 1.2089
Dipole moment mu (Debye): 1.5709
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1211.7802
Zero-point vibrational energy (Hartree): 0.205003
Internal energy at 0 K (Hartree): -388.269644
Internal energy at 298.15 K (Hartree): -388.26008
Enthalpy at 298.15 K (Hartree): -388.259135
Free energy at 298.15 K (Hartree): -388.303857
Heat capacity at 298.15 K (cal/mol K): 36.564
Atomization energy at 0 K (kcal/mol): -2150.5153861031
Atomization energy at 298.15 K (kcal/mol): -2164.9556232111
Atomization enthalpy at 298.15 K (kcal/mol): -2177.99588774
Atomization free energy at 298.15 K (kcal/mol): -1995.9875297991