Molecule SMILES: CCC12OC1C1CCC21
Rotational constants A, B, C (GHz): 3.37016, 1.25148, 1.15486
Dipole moment mu (Debye): 1.7356
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1185.9632
Zero-point vibrational energy (Hartree): 0.182432
Internal energy at 0 K (Hartree): -387.039577
Internal energy at 298.15 K (Hartree): -387.031233
Enthalpy at 298.15 K (Hartree): -387.030289
Free energy at 298.15 K (Hartree): -387.072586
Heat capacity at 298.15 K (cal/mol K): 32.693
Atomization energy at 0 K (kcal/mol): -2006.4888929141
Atomization energy at 298.15 K (kcal/mol): -2019.917585514
Atomization enthalpy at 298.15 K (kcal/mol): -2031.772485542
Atomization free energy at 298.15 K (kcal/mol): -1864.576477546