Molecule SMILES: C#CC(=O)CCN1CC1
Rotational constants A, B, C (GHz): 4.79357, 0.68797, 0.62724
Dipole moment mu (Debye): 2.255
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1740.6157
Zero-point vibrational energy (Hartree): 0.144744
Internal energy at 0 K (Hartree): -401.891628
Internal energy at 298.15 K (Hartree): -401.882029
Enthalpy at 298.15 K (Hartree): -401.881085
Free energy at 298.15 K (Hartree): -401.927528
Heat capacity at 298.15 K (cal/mol K): 33.939
Atomization energy at 0 K (kcal/mol): -1765.388012443
Atomization energy at 298.15 K (kcal/mol): -1775.362895507
Atomization enthalpy at 298.15 K (kcal/mol): -1785.43880752
Atomization free energy at 298.15 K (kcal/mol): -1645.038061333