Molecule SMILES: CC1CC(=O)N1CC#C
Rotational constants A, B, C (GHz): 2.37155, 1.3065, 0.93118
Dipole moment mu (Debye): 3.5606
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1267.518
Zero-point vibrational energy (Hartree): 0.145721
Internal energy at 0 K (Hartree): -401.939407
Internal energy at 298.15 K (Hartree): -401.930009
Enthalpy at 298.15 K (Hartree): -401.929065
Free energy at 298.15 K (Hartree): -401.974298
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1795.3697649541
Atomization energy at 298.15 K (kcal/mol): -1805.470777327
Atomization enthalpy at 298.15 K (kcal/mol): -1815.54668934
Atomization free energy at 298.15 K (kcal/mol): -1674.386657263