Molecule SMILES: OCCC12CCC1CC2
Rotational constants A, B, C (GHz): 3.21523, 0.96772, 0.86449
Dipole moment mu (Debye): 1.2691
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1442.1426
Zero-point vibrational energy (Hartree): 0.206029
Internal energy at 0 K (Hartree): -388.261936
Internal energy at 298.15 K (Hartree): -388.252497
Enthalpy at 298.15 K (Hartree): -388.251553
Free energy at 298.15 K (Hartree): -388.297088
Heat capacity at 298.15 K (cal/mol K): 35.492
Atomization energy at 0 K (kcal/mol): -2145.678546731
Atomization energy at 298.15 K (kcal/mol): -2160.1972224641
Atomization enthalpy at 298.15 K (kcal/mol): -2173.238114502
Atomization free energy at 298.15 K (kcal/mol): -1991.739921378