Molecule SMILES: N#CCC12OC3C1OC23
Rotational constants A, B, C (GHz): 3.83946, 1.22522, 1.13388
Dipole moment mu (Debye): 3.685
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1057.0449
Zero-point vibrational energy (Hartree): 0.099389
Internal energy at 0 K (Hartree): -436.575162
Internal energy at 298.15 K (Hartree): -436.567987
Enthalpy at 298.15 K (Hartree): -436.567043
Free energy at 298.15 K (Hartree): -436.607454
Heat capacity at 298.15 K (cal/mol K): 26.885
Atomization energy at 0 K (kcal/mol): -1430.812136314
Atomization energy at 298.15 K (kcal/mol): -1438.753262709
Atomization enthalpy at 298.15 K (kcal/mol): -1446.457190702
Atomization free energy at 298.15 K (kcal/mol): -1334.684032604