Molecule SMILES: C1COCCC1OC=O
Rotational constants A, B, C (GHz): 4.41129, 0.84023, 0.74678
Dipole moment mu (Debye): 3.4699
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1484.6526
Zero-point vibrational energy (Hartree): 0.160014
Internal energy at 0 K (Hartree): -460.195727
Internal energy at 298.15 K (Hartree): -460.187219
Enthalpy at 298.15 K (Hartree): -460.186275
Free energy at 298.15 K (Hartree): -460.230362
Heat capacity at 298.15 K (cal/mol K): 31.11
Atomization energy at 0 K (kcal/mol): -1831.4653376521
Atomization energy at 298.15 K (kcal/mol): -1843.0127582701
Atomization enthalpy at 298.15 K (kcal/mol): -1853.681666288
Atomization free energy at 298.15 K (kcal/mol): -1703.4321663461