Molecule SMILES: C#CC(=O)NC1CCC1
Rotational constants A, B, C (GHz): 4.44378, 0.78228, 0.74362
Dipole moment mu (Debye): 3.668
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1559.7692
Zero-point vibrational energy (Hartree): 0.146908
Internal energy at 0 K (Hartree): -401.932344
Internal energy at 298.15 K (Hartree): -401.923199
Enthalpy at 298.15 K (Hartree): -401.922255
Free energy at 298.15 K (Hartree): -401.967422
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1790.937668887
Atomization energy at 298.15 K (kcal/mol): -1801.1974410371
Atomization enthalpy at 298.15 K (kcal/mol): -1811.27335305
Atomization free energy at 298.15 K (kcal/mol): -1670.071905379