Molecule SMILES: CC#CCC1CC(=O)N1
Rotational constants A, B, C (GHz): 4.4582, 0.69883, 0.63071
Dipole moment mu (Debye): 4.0027
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1756.8476
Zero-point vibrational energy (Hartree): 0.146141
Internal energy at 0 K (Hartree): -401.953002
Internal energy at 298.15 K (Hartree): -401.943212
Enthalpy at 298.15 K (Hartree): -401.942267
Free energy at 298.15 K (Hartree): -401.990113
Heat capacity at 298.15 K (cal/mol K): 33.904
Atomization energy at 0 K (kcal/mol): -1803.9007498091
Atomization energy at 298.15 K (kcal/mol): -1813.7557786541
Atomization enthalpy at 298.15 K (kcal/mol): -1823.831063158
Atomization free energy at 298.15 K (kcal/mol): -1684.3107120981