Molecule SMILES: CCC1(CN=CO1)C#C
Rotational constants A, B, C (GHz): 2.30344, 1.50859, 1.18778
Dipole moment mu (Debye): 1.6427
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1121.1896
Zero-point vibrational energy (Hartree): 0.146537
Internal energy at 0 K (Hartree): -401.932352
Internal energy at 298.15 K (Hartree): -401.923432
Enthalpy at 298.15 K (Hartree): -401.922487
Free energy at 298.15 K (Hartree): -401.966174
Heat capacity at 298.15 K (cal/mol K): 33.104
Atomization energy at 0 K (kcal/mol): -1790.942688959
Atomization energy at 298.15 K (kcal/mol): -1801.3436506341
Atomization enthalpy at 298.15 K (kcal/mol): -1811.418935138
Atomization free energy at 298.15 K (kcal/mol): -1669.2887741471