Molecule SMILES: OCC1C2CN2C1C#C
Rotational constants A, B, C (GHz): 2.18416, 1.67585, 1.13899
Dipole moment mu (Debye): 1.0155
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1098.283
Zero-point vibrational energy (Hartree): 0.147167
Internal energy at 0 K (Hartree): -401.85495
Internal energy at 298.15 K (Hartree): -401.846413
Enthalpy at 298.15 K (Hartree): -401.845468
Free energy at 298.15 K (Hartree): -401.888006
Heat capacity at 298.15 K (cal/mol K): 32.714
Atomization energy at 0 K (kcal/mol): -1742.372237341
Atomization energy at 298.15 K (kcal/mol): -1753.013534963
Atomization enthalpy at 298.15 K (kcal/mol): -1763.088819467
Atomization free energy at 298.15 K (kcal/mol): -1620.2376506351