Molecule SMILES: COC1OCCCC1C
Rotational constants A, B, C (GHz): 2.50918, 1.34929, 1.03218
Dipole moment mu (Debye): 1.4642
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1271.1806
Zero-point vibrational energy (Hartree): 0.206367
Internal energy at 0 K (Hartree): -425.43906
Internal energy at 298.15 K (Hartree): -425.429609
Enthalpy at 298.15 K (Hartree): -425.428665
Free energy at 298.15 K (Hartree): -425.473011
Heat capacity at 298.15 K (cal/mol K): 35.785
Atomization energy at 0 K (kcal/mol): -2120.149598084
Atomization energy at 298.15 K (kcal/mol): -2134.6601162001
Atomization enthalpy at 298.15 K (kcal/mol): -2147.7010082381
Atomization free energy at 298.15 K (kcal/mol): -1965.20131075