Molecule SMILES: OC(C#C)C1CC1C#N
Rotational constants A, B, C (GHz): 2.20701, 1.27433, 0.9682
Dipole moment mu (Debye): 4.6158
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1232.2357
Zero-point vibrational energy (Hartree): 0.122265
Internal energy at 0 K (Hartree): -400.705236
Internal energy at 298.15 K (Hartree): -400.695954
Enthalpy at 298.15 K (Hartree): -400.695009
Free energy at 298.15 K (Hartree): -400.739898
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1648.7679748291
Atomization energy at 298.15 K (kcal/mol): -1657.1646727581
Atomization enthalpy at 298.15 K (kcal/mol): -1666.053965252
Atomization free energy at 298.15 K (kcal/mol): -1541.012129349