Molecule SMILES: OCC1CN1C1CC1
Rotational constants A, B, C (GHz): 3.52131, 1.4335, 1.25655
Dipole moment mu (Debye): 2.239
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1048.9718
Zero-point vibrational energy (Hartree): 0.164922
Internal energy at 0 K (Hartree): -365.003316
Internal energy at 298.15 K (Hartree): -364.994883
Enthalpy at 298.15 K (Hartree): -364.993938
Free energy at 298.15 K (Hartree): -365.036422
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1738.978668669
Atomization energy at 298.15 K (kcal/mol): -1750.5731524621
Atomization enthalpy at 298.15 K (kcal/mol): -1761.24206048
Atomization free energy at 298.15 K (kcal/mol): -1612.6316140461