Molecule SMILES: C(C=O)NCC#CC=O
Rotational constants A, B, C (GHz): 9.90897, 0.41202, 0.39948
Dipole moment mu (Debye): 1.1188
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 2505.0832
Zero-point vibrational energy (Hartree): 0.120608
Internal energy at 0 K (Hartree): -437.847294
Internal energy at 298.15 K (Hartree): -437.837007
Enthalpy at 298.15 K (Hartree): -437.836062
Free energy at 298.15 K (Hartree): -437.885137
Heat capacity at 298.15 K (cal/mol K): 33.055
Atomization energy at 0 K (kcal/mol): -1601.234795588
Atomization energy at 298.15 K (kcal/mol): -1609.0002194631
Atomization enthalpy at 298.15 K (kcal/mol): -1617.889511957
Atomization free energy at 298.15 K (kcal/mol): -1495.219032565