Molecule SMILES: OC(C#C)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.04393, 1.59724, 1.06671
Dipole moment mu (Debye): 3.8216
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1135.1719
Zero-point vibrational energy (Hartree): 0.122038
Internal energy at 0 K (Hartree): -400.706035
Internal energy at 298.15 K (Hartree): -400.69677
Enthalpy at 298.15 K (Hartree): -400.695826
Free energy at 298.15 K (Hartree): -400.74018
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -1649.2693545201
Atomization energy at 298.15 K (kcal/mol): -1657.6767201021
Atomization enthalpy at 298.15 K (kcal/mol): -1666.566640105
Atomization free energy at 298.15 K (kcal/mol): -1541.1890868871