Molecule SMILES: CC1C2N1C(C#C)C2=O
Rotational constants A, B, C (GHz): 2.82854, 1.34508, 1.10848
Dipole moment mu (Debye): 2.542
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1126.8917
Zero-point vibrational energy (Hartree): 0.122076
Internal energy at 0 K (Hartree): -400.67833
Internal energy at 298.15 K (Hartree): -400.669881
Enthalpy at 298.15 K (Hartree): -400.668937
Free energy at 298.15 K (Hartree): -400.71141
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1631.8842176751
Atomization energy at 298.15 K (kcal/mol): -1640.803630601
Atomization enthalpy at 298.15 K (kcal/mol): -1649.693550604
Atomization free energy at 298.15 K (kcal/mol): -1523.135652957