Molecule SMILES: CN1C=C(CC1=O)C#C
Rotational constants A, B, C (GHz): 3.96063, 1.06423, 0.84773
Dipole moment mu (Debye): 2.579
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1305.0035
Zero-point vibrational energy (Hartree): 0.123242
Internal energy at 0 K (Hartree): -400.770636
Internal energy at 298.15 K (Hartree): -400.761908
Enthalpy at 298.15 K (Hartree): -400.760964
Free energy at 298.15 K (Hartree): -400.804092
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1689.8070634291
Atomization energy at 298.15 K (kcal/mol): -1698.5514013441
Atomization enthalpy at 298.15 K (kcal/mol): -1707.441321347
Atomization free energy at 298.15 K (kcal/mol): -1581.2944420951