Molecule SMILES: CCC1OC2CCC12O
Rotational constants A, B, C (GHz): 2.59729, 1.2653, 1.12656
Dipole moment mu (Debye): 2.3195
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1223.6235
Zero-point vibrational energy (Hartree): 0.181121
Internal energy at 0 K (Hartree): -424.197134
Internal energy at 298.15 K (Hartree): -424.187769
Enthalpy at 298.15 K (Hartree): -424.186825
Free energy at 298.15 K (Hartree): -424.231506
Heat capacity at 298.15 K (cal/mol K): 35.042
Atomization energy at 0 K (kcal/mol): -1968.6814756641
Atomization energy at 298.15 K (kcal/mol): -1981.468854066
Atomization enthalpy at 298.15 K (kcal/mol): -1993.323754094
Atomization free energy at 298.15 K (kcal/mol): -1827.3683313911