Molecule SMILES: CC(C#C)C1CC(=O)N1
Rotational constants A, B, C (GHz): 2.64658, 1.20232, 1.00708
Dipole moment mu (Debye): 3.9633
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1235.7586
Zero-point vibrational energy (Hartree): 0.145825
Internal energy at 0 K (Hartree): -401.941049
Internal energy at 298.15 K (Hartree): -401.931725
Enthalpy at 298.15 K (Hartree): -401.930781
Free energy at 298.15 K (Hartree): -401.975585
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -1796.4001347321
Atomization energy at 298.15 K (kcal/mol): -1806.5475827711
Atomization enthalpy at 298.15 K (kcal/mol): -1816.623494784
Atomization free energy at 298.15 K (kcal/mol): -1675.1942613461