Molecule SMILES: CCC1COC2(CC2)C1
Rotational constants A, B, C (GHz): 4.34283, 0.90301, 0.82808
Dipole moment mu (Debye): 1.535
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1501.72
Zero-point vibrational energy (Hartree): 0.205997
Internal energy at 0 K (Hartree): -388.289646
Internal energy at 298.15 K (Hartree): -388.28037
Enthalpy at 298.15 K (Hartree): -388.279426
Free energy at 298.15 K (Hartree): -388.324739
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -2163.0668211211
Atomization energy at 298.15 K (kcal/mol): -2177.6877808211
Atomization enthalpy at 298.15 K (kcal/mol): -2190.728672859
Atomization free energy at 298.15 K (kcal/mol): -2009.0911727371