Molecule SMILES: N#CCOCC1CO1
Rotational constants A, B, C (GHz): 8.62395, 0.77712, 0.74323
Dipole moment mu (Debye): 5.4427
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1443.7759
Zero-point vibrational energy (Hartree): 0.117148
Internal energy at 0 K (Hartree): -399.763938
Internal energy at 298.15 K (Hartree): -399.755626
Enthalpy at 298.15 K (Hartree): -399.754682
Free energy at 298.15 K (Hartree): -399.798102
Heat capacity at 298.15 K (cal/mol K): 27.886
Atomization energy at 0 K (kcal/mol): -1452.776206332
Atomization energy at 298.15 K (kcal/mol): -1460.891780229
Atomization enthalpy at 298.15 K (kcal/mol): -1469.189331736
Atomization free energy at 298.15 K (kcal/mol): -1353.578956103