Molecule SMILES: C#CC1CN(C1)CC=O
Rotational constants A, B, C (GHz): 5.38428, 0.69556, 0.66754
Dipole moment mu (Debye): 2.4352
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1650.1201
Zero-point vibrational energy (Hartree): 0.145099
Internal energy at 0 K (Hartree): -401.890653
Internal energy at 298.15 K (Hartree): -401.881388
Enthalpy at 298.15 K (Hartree): -401.880443
Free energy at 298.15 K (Hartree): -401.925781
Heat capacity at 298.15 K (cal/mol K): 33.182
Atomization energy at 0 K (kcal/mol): -1764.776191168
Atomization energy at 298.15 K (kcal/mol): -1774.960662238
Atomization enthalpy at 298.15 K (kcal/mol): -1785.035946742
Atomization free energy at 298.15 K (kcal/mol): -1643.94180311