Molecule SMILES: C(C#CC=O)OC(=O)N
Rotational constants A, B, C (GHz): 7.6917, 0.51208, 0.48171
Dipole moment mu (Debye): 4.3586
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 2088.6338
Zero-point vibrational energy (Hartree): 0.098147
Internal energy at 0 K (Hartree): -473.835441
Internal energy at 298.15 K (Hartree): -473.825565
Enthalpy at 298.15 K (Hartree): -473.824621
Free energy at 298.15 K (Hartree): -473.873282
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -1457.4636985621
Atomization energy at 298.15 K (kcal/mol): -1463.709295639
Atomization enthalpy at 298.15 K (kcal/mol): -1471.413223632
Atomization free energy at 298.15 K (kcal/mol): -1364.561618621