Molecule SMILES: N=COC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.235, 0.90777, 0.74276
Dipole moment mu (Debye): 3.2344
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1460.4213
Zero-point vibrational energy (Hartree): 0.109773
Internal energy at 0 K (Hartree): -416.771515
Internal energy at 298.15 K (Hartree): -416.761876
Enthalpy at 298.15 K (Hartree): -416.760932
Free energy at 298.15 K (Hartree): -416.80733
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -1541.7544724961
Atomization energy at 298.15 K (kcal/mol): -1549.037969459
Atomization enthalpy at 298.15 K (kcal/mol): -1557.334893457
Atomization free energy at 298.15 K (kcal/mol): -1441.09951886