Molecule SMILES: CCC1COCCCO1
Rotational constants A, B, C (GHz): 2.83263, 1.15058, 0.89564
Dipole moment mu (Debye): 0.9115
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1384.3966
Zero-point vibrational energy (Hartree): 0.206457
Internal energy at 0 K (Hartree): -425.424427
Internal energy at 298.15 K (Hartree): -425.41499
Enthalpy at 298.15 K (Hartree): -425.414046
Free energy at 298.15 K (Hartree): -425.458924
Heat capacity at 298.15 K (cal/mol K): 35.439
Atomization energy at 0 K (kcal/mol): -2110.9672588871
Atomization energy at 298.15 K (kcal/mol): -2125.486562129
Atomization enthalpy at 298.15 K (kcal/mol): -2138.527454167
Atomization free energy at 298.15 K (kcal/mol): -1956.3615914671