Molecule SMILES: CCC1C2OC1C2(C)O
Rotational constants A, B, C (GHz): 3.46982, 1.08201, 0.95843
Dipole moment mu (Debye): 1.8882
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1324.5522
Zero-point vibrational energy (Hartree): 0.18076
Internal energy at 0 K (Hartree): -424.164055
Internal energy at 298.15 K (Hartree): -424.154943
Enthalpy at 298.15 K (Hartree): -424.153999
Free energy at 298.15 K (Hartree): -424.197649
Heat capacity at 298.15 K (cal/mol K): 35.389
Atomization energy at 0 K (kcal/mol): -1947.9241054531
Atomization energy at 298.15 K (kcal/mol): -1960.870243632
Atomization enthalpy at 298.15 K (kcal/mol): -1972.72514366
Atomization free energy at 298.15 K (kcal/mol): -1806.122759178