Molecule SMILES: CCC1(OC1C#C)C#N
Rotational constants A, B, C (GHz): 2.51186, 1.21947, 0.95457
Dipole moment mu (Debye): 3.911
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1246.7274
Zero-point vibrational energy (Hartree): 0.121153
Internal energy at 0 K (Hartree): -400.706016
Internal energy at 298.15 K (Hartree): -400.696645
Enthalpy at 298.15 K (Hartree): -400.6957
Free energy at 298.15 K (Hartree): -400.740419
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1649.257431849
Atomization energy at 298.15 K (kcal/mol): -1657.598281477
Atomization enthalpy at 298.15 K (kcal/mol): -1666.487573971
Atomization free energy at 298.15 K (kcal/mol): -1541.339061538