Molecule SMILES: OCC12CCC1CC2O
Rotational constants A, B, C (GHz): 2.13683, 1.60022, 1.21917
Dipole moment mu (Debye): 2.6752
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1127.8759
Zero-point vibrational energy (Hartree): 0.182514
Internal energy at 0 K (Hartree): -424.193294
Internal energy at 298.15 K (Hartree): -424.184274
Enthalpy at 298.15 K (Hartree): -424.183329
Free energy at 298.15 K (Hartree): -424.226991
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -1966.2718411041
Atomization energy at 298.15 K (kcal/mol): -1979.2757101111
Atomization enthalpy at 298.15 K (kcal/mol): -1991.12998263
Atomization free energy at 298.15 K (kcal/mol): -1824.5351282561