Molecule SMILES: O=CC#CC1CNC1=O
Rotational constants A, B, C (GHz): 3.86871, 0.74502, 0.6747
Dipole moment mu (Debye): 4.2442
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1588.3546
Zero-point vibrational energy (Hartree): 0.099655
Internal energy at 0 K (Hartree): -436.678138
Internal energy at 298.15 K (Hartree): -436.669311
Enthalpy at 298.15 K (Hartree): -436.668367
Free energy at 298.15 K (Hartree): -436.713535
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1495.4305030981
Atomization energy at 298.15 K (kcal/mol): -1502.334984625
Atomization enthalpy at 298.15 K (kcal/mol): -1510.038912618
Atomization free energy at 298.15 K (kcal/mol): -1401.2508148331