Molecule SMILES: CC#CC(=O)N1CCC1
Rotational constants A, B, C (GHz): 3.19215, 0.92229, 0.72889
Dipole moment mu (Debye): 4.3066
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1559.451
Zero-point vibrational energy (Hartree): 0.14636
Internal energy at 0 K (Hartree): -401.93912
Internal energy at 298.15 K (Hartree): -401.929077
Enthalpy at 298.15 K (Hartree): -401.928133
Free energy at 298.15 K (Hartree): -401.978107
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -1795.1896698711
Atomization energy at 298.15 K (kcal/mol): -1804.8859389391
Atomization enthalpy at 298.15 K (kcal/mol): -1814.961850952
Atomization free energy at 298.15 K (kcal/mol): -1676.7768390441