Molecule SMILES: CC(C1CN1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.06414, 1.00771, 0.89669
Dipole moment mu (Debye): 3.4893
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1345.1068
Zero-point vibrational energy (Hartree): 0.145149
Internal energy at 0 K (Hartree): -401.89658
Internal energy at 298.15 K (Hartree): -401.886856
Enthalpy at 298.15 K (Hartree): -401.885912
Free energy at 298.15 K (Hartree): -401.932203
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -1768.495437011
Atomization energy at 298.15 K (kcal/mol): -1778.3918814501
Atomization enthalpy at 298.15 K (kcal/mol): -1788.467793463
Atomization free energy at 298.15 K (kcal/mol): -1647.9716659081