Molecule SMILES: CC#CC(=NC)OC=O
Rotational constants A, B, C (GHz): 2.39657, 0.89946, 0.66321
Dipole moment mu (Debye): 5.3087
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1647.6347
Zero-point vibrational energy (Hartree): 0.120262
Internal energy at 0 K (Hartree): -437.886127
Internal energy at 298.15 K (Hartree): -437.875635
Enthalpy at 298.15 K (Hartree): -437.874691
Free energy at 298.15 K (Hartree): -437.923936
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -1625.602852585
Atomization energy at 298.15 K (kcal/mol): -1633.239637115
Atomization enthalpy at 298.15 K (kcal/mol): -1642.129557118
Atomization free energy at 298.15 K (kcal/mol): -1519.565754256