Molecule SMILES: CC#CC(CO)OC=N
Rotational constants A, B, C (GHz): 1.67961, 1.12944, 0.75207
Dipole moment mu (Debye): 3.7068
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1552.4943
Zero-point vibrational energy (Hartree): 0.144536
Internal energy at 0 K (Hartree): -439.048233
Internal energy at 298.15 K (Hartree): -439.037424
Enthalpy at 298.15 K (Hartree): -439.03648
Free energy at 298.15 K (Hartree): -439.086742
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -1726.9832066251
Atomization energy at 298.15 K (kcal/mol): -1736.19817629
Atomization enthalpy at 298.15 K (kcal/mol): -1746.274088303
Atomization free energy at 298.15 K (kcal/mol): -1608.0144028241