Molecule SMILES: CC(C=O)C#CC(N)=O
Rotational constants A, B, C (GHz): 3.45383, 0.64725, 0.61792
Dipole moment mu (Debye): 3.4616
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1804.6961
Zero-point vibrational energy (Hartree): 0.120973
Internal energy at 0 K (Hartree): -437.898047
Internal energy at 298.15 K (Hartree): -437.8875
Enthalpy at 298.15 K (Hartree): -437.886556
Free energy at 298.15 K (Hartree): -437.936411
Heat capacity at 298.15 K (cal/mol K): 35.001
Atomization energy at 0 K (kcal/mol): -1633.0827598651
Atomization energy at 298.15 K (kcal/mol): -1640.6850314
Atomization enthalpy at 298.15 K (kcal/mol): -1649.574951403
Atomization free energy at 298.15 K (kcal/mol): -1527.3939290311