Molecule SMILES: OC(C#C)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.05942, 1.40519, 1.26305
Dipole moment mu (Debye): 3.6955
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1093.1332
Zero-point vibrational energy (Hartree): 0.110549
Internal energy at 0 K (Hartree): -416.741495
Internal energy at 298.15 K (Hartree): -416.732371
Enthalpy at 298.15 K (Hartree): -416.731427
Free energy at 298.15 K (Hartree): -416.775682
Heat capacity at 298.15 K (cal/mol K): 32.898
Atomization energy at 0 K (kcal/mol): -1522.9166523161
Atomization energy at 298.15 K (kcal/mol): -1530.5233164141
Atomization enthalpy at 298.15 K (kcal/mol): -1538.820240412
Atomization free energy at 298.15 K (kcal/mol): -1421.2401140281