Molecule SMILES: OCCC12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.90492, 0.95755, 0.91207
Dipole moment mu (Debye): 1.9287
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1362.3305
Zero-point vibrational energy (Hartree): 0.183458
Internal energy at 0 K (Hartree): -424.206358
Internal energy at 298.15 K (Hartree): -424.197757
Enthalpy at 298.15 K (Hartree): -424.196813
Free energy at 298.15 K (Hartree): -424.239997
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1974.4696186801
Atomization energy at 298.15 K (kcal/mol): -1987.7364139581
Atomization enthalpy at 298.15 K (kcal/mol): -1999.591313986
Atomization free energy at 298.15 K (kcal/mol): -1832.6965103101