Molecule SMILES: COCCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.48709, 1.05636, 0.90848
Dipole moment mu (Debye): 2.1309
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1395.9452
Zero-point vibrational energy (Hartree): 0.168712
Internal energy at 0 K (Hartree): -403.073333
Internal energy at 298.15 K (Hartree): -403.063301
Enthalpy at 298.15 K (Hartree): -403.062357
Free energy at 298.15 K (Hartree): -403.108972
Heat capacity at 298.15 K (cal/mol K): 36.332
Atomization energy at 0 K (kcal/mol): -1879.0669153741
Atomization energy at 298.15 K (kcal/mol): -1890.5471925291
Atomization enthalpy at 298.15 K (kcal/mol): -1901.809096552
Atomization free energy at 298.15 K (kcal/mol): -1745.1822226431