Molecule SMILES: COCC1(CN1C)C#C
Rotational constants A, B, C (GHz): 1.89272, 1.42088, 0.95831
Dipole moment mu (Debye): 2.3895
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1319.5351
Zero-point vibrational energy (Hartree): 0.167266
Internal energy at 0 K (Hartree): -403.062879
Internal energy at 298.15 K (Hartree): -403.052564
Enthalpy at 298.15 K (Hartree): -403.05162
Free energy at 298.15 K (Hartree): -403.098247
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -1872.5069362881
Atomization energy at 298.15 K (kcal/mol): -1883.809628396
Atomization enthalpy at 298.15 K (kcal/mol): -1895.071532419
Atomization free energy at 298.15 K (kcal/mol): -1738.4521886181