Molecule SMILES: CCC#CC1CC(=O)N1
Rotational constants A, B, C (GHz): 4.19421, 0.65238, 0.6275
Dipole moment mu (Debye): 4.0232
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1829.0805
Zero-point vibrational energy (Hartree): 0.146505
Internal energy at 0 K (Hartree): -401.948926
Internal energy at 298.15 K (Hartree): -401.939266
Enthalpy at 298.15 K (Hartree): -401.938322
Free energy at 298.15 K (Hartree): -401.986521
Heat capacity at 298.15 K (cal/mol K): 33.779
Atomization energy at 0 K (kcal/mol): -1801.3430231251
Atomization energy at 298.15 K (kcal/mol): -1811.2796281401
Atomization enthalpy at 298.15 K (kcal/mol): -1821.355540153
Atomization free energy at 298.15 K (kcal/mol): -1682.0566997701