Molecule SMILES: CCC1C2OCC(O)C12
Rotational constants A, B, C (GHz): 2.47888, 1.35696, 1.17871
Dipole moment mu (Debye): 1.9347
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1182.5473
Zero-point vibrational energy (Hartree): 0.182572
Internal energy at 0 K (Hartree): -424.207103
Internal energy at 298.15 K (Hartree): -424.198026
Enthalpy at 298.15 K (Hartree): -424.197082
Free energy at 298.15 K (Hartree): -424.241318
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -1974.9371128851
Atomization energy at 298.15 K (kcal/mol): -1987.9052138791
Atomization enthalpy at 298.15 K (kcal/mol): -1999.7601139071
Atomization free energy at 298.15 K (kcal/mol): -1833.525449699