Molecule SMILES: N#CCOC1C2COC12
Rotational constants A, B, C (GHz): 4.22347, 0.9451, 0.90095
Dipole moment mu (Debye): 5.0668
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1290.524
Zero-point vibrational energy (Hartree): 0.123693
Internal energy at 0 K (Hartree): -437.824333
Internal energy at 298.15 K (Hartree): -437.816237
Enthalpy at 298.15 K (Hartree): -437.815293
Free energy at 298.15 K (Hartree): -437.858126
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1586.8265614391
Atomization energy at 298.15 K (kcal/mol): -1595.966857533
Atomization enthalpy at 298.15 K (kcal/mol): -1604.856777536
Atomization free energy at 298.15 K (kcal/mol): -1478.269386966