Molecule SMILES: CCOC(=NC)C#CC
Rotational constants A, B, C (GHz): 2.28555, 0.86959, 0.63994
Dipole moment mu (Debye): 1.5859
Isotropic polarizability alpha (Bohr^3): 90.87
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1802.9718
Zero-point vibrational energy (Hartree): 0.167243
Internal energy at 0 K (Hartree): -403.135032
Internal energy at 298.15 K (Hartree): -403.123649
Enthalpy at 298.15 K (Hartree): -403.122705
Free energy at 298.15 K (Hartree): -403.173759
Heat capacity at 298.15 K (cal/mol K): 38.024
Atomization energy at 0 K (kcal/mol): -1917.783593165
Atomization energy at 298.15 K (kcal/mol): -1928.416105661
Atomization enthalpy at 298.15 K (kcal/mol): -1939.678009684
Atomization free energy at 298.15 K (kcal/mol): -1785.836648226