Molecule SMILES: CC(=O)C(C#C)C(N)=O
Rotational constants A, B, C (GHz): 1.92669, 1.39958, 1.10961
Dipole moment mu (Debye): 2.4301
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1183.0735
Zero-point vibrational energy (Hartree): 0.120907
Internal energy at 0 K (Hartree): -437.903282
Internal energy at 298.15 K (Hartree): -437.89339
Enthalpy at 298.15 K (Hartree): -437.892445
Free energy at 298.15 K (Hartree): -437.938961
Heat capacity at 298.15 K (cal/mol K): 35.071
Atomization energy at 0 K (kcal/mol): -1636.3677694801
Atomization energy at 298.15 K (kcal/mol): -1644.3810594101
Atomization enthalpy at 298.15 K (kcal/mol): -1653.270351904
Atomization free energy at 298.15 K (kcal/mol): -1528.9940769811