Molecule SMILES: O=CC#CC1C2CN1C2
Rotational constants A, B, C (GHz): 6.58538, 0.69773, 0.68814
Dipole moment mu (Debye): 3.4511
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1607.8294
Zero-point vibrational energy (Hartree): 0.124128
Internal energy at 0 K (Hartree): -400.636272
Internal energy at 298.15 K (Hartree): -400.628235
Enthalpy at 298.15 K (Hartree): -400.627291
Free energy at 298.15 K (Hartree): -400.670445
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1605.4924441531
Atomization energy at 298.15 K (kcal/mol): -1614.6703907871
Atomization enthalpy at 298.15 K (kcal/mol): -1623.56031079
Atomization free energy at 298.15 K (kcal/mol): -1497.4297467721