Molecule SMILES: CN1C(CO)C1C#C
Rotational constants A, B, C (GHz): 3.04589, 1.52087, 1.33466
Dipole moment mu (Debye): 1.1715
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 992.8271
Zero-point vibrational energy (Hartree): 0.139876
Internal energy at 0 K (Hartree): -363.783676
Internal energy at 298.15 K (Hartree): -363.774731
Enthalpy at 298.15 K (Hartree): -363.773787
Free energy at 298.15 K (Hartree): -363.81707
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1601.495211823
Atomization energy at 298.15 K (kcal/mol): -1610.99130552
Atomization enthalpy at 298.15 K (kcal/mol): -1620.474849037
Atomization free energy at 298.15 K (kcal/mol): -1488.699841564