Molecule SMILES: CCC1OC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.65786, 1.21317, 1.09798
Dipole moment mu (Debye): 1.3359
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1206.1332
Zero-point vibrational energy (Hartree): 0.183714
Internal energy at 0 K (Hartree): -424.213557
Internal energy at 298.15 K (Hartree): -424.205468
Enthalpy at 298.15 K (Hartree): -424.204524
Free energy at 298.15 K (Hartree): -424.246158
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1978.9870559711
Atomization energy at 298.15 K (kcal/mol): -1992.575135857
Atomization enthalpy at 298.15 K (kcal/mol): -2004.430035885
Atomization free energy at 298.15 K (kcal/mol): -1836.562593259