Molecule SMILES: CCC12OCCC1C2O
Rotational constants A, B, C (GHz): 2.45209, 1.42629, 1.21467
Dipole moment mu (Debye): 1.876
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1158.4055
Zero-point vibrational energy (Hartree): 0.182748
Internal energy at 0 K (Hartree): -424.217787
Internal energy at 298.15 K (Hartree): -424.208892
Enthalpy at 298.15 K (Hartree): -424.207948
Free energy at 298.15 K (Hartree): -424.251224
Heat capacity at 298.15 K (cal/mol K): 34.2
Atomization energy at 0 K (kcal/mol): -1981.6414190411
Atomization energy at 298.15 K (kcal/mol): -1994.723726673
Atomization enthalpy at 298.15 K (kcal/mol): -2006.578626701
Atomization free energy at 298.15 K (kcal/mol): -1839.741553853