Molecule SMILES: O=CC#CC1CC(=O)N1
Rotational constants A, B, C (GHz): 6.39518, 0.60648, 0.59989
Dipole moment mu (Debye): 1.9823
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1758.8341
Zero-point vibrational energy (Hartree): 0.099235
Internal energy at 0 K (Hartree): -436.677644
Internal energy at 298.15 K (Hartree): -436.668793
Enthalpy at 298.15 K (Hartree): -436.667849
Free energy at 298.15 K (Hartree): -436.713325
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1495.1205136521
Atomization energy at 298.15 K (kcal/mol): -1502.0099349631
Atomization enthalpy at 298.15 K (kcal/mol): -1509.713862956
Atomization free energy at 298.15 K (kcal/mol): -1401.119037943