Molecule SMILES: OC1C2C1C1OCCC21
Rotational constants A, B, C (GHz): 3.1744, 1.31643, 1.28903
Dipole moment mu (Debye): 2.0958
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1071.4449
Zero-point vibrational energy (Hartree): 0.160657
Internal energy at 0 K (Hartree): -422.983335
Internal energy at 298.15 K (Hartree): -422.975578
Enthalpy at 298.15 K (Hartree): -422.974634
Free energy at 298.15 K (Hartree): -423.01566
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1834.8632988871
Atomization energy at 298.15 K (kcal/mol): -1846.8826062731
Atomization enthalpy at 298.15 K (kcal/mol): -1857.551514291
Atomization free energy at 298.15 K (kcal/mol): -1705.6366054631