Molecule SMILES: CC(C=O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.55039, 1.32638, 1.01611
Dipole moment mu (Debye): 1.6623
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1195.6334
Zero-point vibrational energy (Hartree): 0.144239
Internal energy at 0 K (Hartree): -401.888954
Internal energy at 298.15 K (Hartree): -401.879246
Enthalpy at 298.15 K (Hartree): -401.878302
Free energy at 298.15 K (Hartree): -401.923941
Heat capacity at 298.15 K (cal/mol K): 35.263
Atomization energy at 0 K (kcal/mol): -1763.7100533771
Atomization energy at 298.15 K (kcal/mol): -1773.6165379601
Atomization enthalpy at 298.15 K (kcal/mol): -1783.692449973
Atomization free energy at 298.15 K (kcal/mol): -1642.7871865501