Molecule SMILES: CN(CC#C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.07004, 1.01472, 0.8552
Dipole moment mu (Debye): 2.308
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0788
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1334.2133
Zero-point vibrational energy (Hartree): 0.12094
Internal energy at 0 K (Hartree): -437.871165
Internal energy at 298.15 K (Hartree): -437.861213
Enthalpy at 298.15 K (Hartree): -437.860269
Free energy at 298.15 K (Hartree): -437.907568
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1616.2140629271
Atomization energy at 298.15 K (kcal/mol): -1624.1897023171
Atomization enthalpy at 298.15 K (kcal/mol): -1633.07962232
Atomization free energy at 298.15 K (kcal/mol): -1509.2946869441