Molecule SMILES: CCC12OCC1CC2O
Rotational constants A, B, C (GHz): 2.17071, 1.63256, 1.24217
Dipole moment mu (Debye): 2.7105
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1129.859
Zero-point vibrational energy (Hartree): 0.181545
Internal energy at 0 K (Hartree): -424.192725
Internal energy at 298.15 K (Hartree): -424.183489
Enthalpy at 298.15 K (Hartree): -424.182544
Free energy at 298.15 K (Hartree): -424.226778
Heat capacity at 298.15 K (cal/mol K): 34.707
Atomization energy at 0 K (kcal/mol): -1965.9147884831
Atomization energy at 298.15 K (kcal/mol): -1978.783115546
Atomization enthalpy at 298.15 K (kcal/mol): -1990.637388065
Atomization free energy at 298.15 K (kcal/mol): -1824.4014688391