Molecule SMILES: CC#CC1CNC1=O
Rotational constants A, B, C (GHz): 4.24496, 1.13926, 0.96621
Dipole moment mu (Debye): 3.5048
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1203.3322
Zero-point vibrational energy (Hartree): 0.11794
Internal energy at 0 K (Hartree): -362.659884
Internal energy at 298.15 K (Hartree): -362.651311
Enthalpy at 298.15 K (Hartree): -362.650367
Free energy at 298.15 K (Hartree): -362.695149
Heat capacity at 298.15 K (cal/mol K): 28.941
Atomization energy at 0 K (kcal/mol): -1524.157237609
Atomization energy at 298.15 K (kcal/mol): -1532.1096591661
Atomization enthalpy at 298.15 K (kcal/mol): -1540.407210673
Atomization free energy at 298.15 K (kcal/mol): -1425.9068984611