Molecule SMILES: O=CC#CC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.99017, 0.65041, 0.61167
Dipole moment mu (Debye): 1.445
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0874
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1736.7334
Zero-point vibrational energy (Hartree): 0.099074
Internal energy at 0 K (Hartree): -436.640806
Internal energy at 298.15 K (Hartree): -436.631824
Enthalpy at 298.15 K (Hartree): -436.630879
Free energy at 298.15 K (Hartree): -436.676426
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1472.0043371101
Atomization energy at 298.15 K (kcal/mol): -1478.8115547421
Atomization enthalpy at 298.15 K (kcal/mol): -1486.514855226
Atomization free energy at 298.15 K (kcal/mol): -1377.9645833521