Molecule SMILES: CCC12OCC1(C)C2O
Rotational constants A, B, C (GHz): 2.1743, 1.47204, 1.14353
Dipole moment mu (Debye): 0.8203
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1201.7344
Zero-point vibrational energy (Hartree): 0.180267
Internal energy at 0 K (Hartree): -424.187434
Internal energy at 298.15 K (Hartree): -424.177589
Enthalpy at 298.15 K (Hartree): -424.176645
Free energy at 298.15 K (Hartree): -424.221839
Heat capacity at 298.15 K (cal/mol K): 36.626
Atomization energy at 0 K (kcal/mol): -1962.5946383641
Atomization energy at 298.15 K (kcal/mol): -1975.080812446
Atomization enthalpy at 298.15 K (kcal/mol): -1986.935712474
Atomization free energy at 298.15 K (kcal/mol): -1821.302201888