Molecule SMILES: C#CC(=O)CN1CC1
Rotational constants A, B, C (GHz): 3.51904, 1.40194, 1.13266
Dipole moment mu (Debye): 2.5654
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1050.2273
Zero-point vibrational energy (Hartree): 0.116457
Internal energy at 0 K (Hartree): -362.598097
Internal energy at 298.15 K (Hartree): -362.589837
Enthalpy at 298.15 K (Hartree): -362.588893
Free energy at 298.15 K (Hartree): -362.632235
Heat capacity at 298.15 K (cal/mol K): 28.964
Atomization energy at 0 K (kcal/mol): -1485.385339026
Atomization energy at 298.15 K (kcal/mol): -1493.5341709
Atomization enthalpy at 298.15 K (kcal/mol): -1501.831722407
Atomization free energy at 298.15 K (kcal/mol): -1386.427797235