Molecule SMILES: O=C(C#C)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.18364, 1.71145, 1.04777
Dipole moment mu (Debye): 2.8243
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.092
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1076.4647
Zero-point vibrational energy (Hartree): 0.087556
Internal energy at 0 K (Hartree): -415.563443
Internal energy at 298.15 K (Hartree): -415.555005
Enthalpy at 298.15 K (Hartree): -415.554061
Free energy at 298.15 K (Hartree): -415.597
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -1411.5300397621
Atomization energy at 298.15 K (kcal/mol): -1417.7900695461
Atomization enthalpy at 298.15 K (kcal/mol): -1424.901001534
Atomization free energy at 298.15 K (kcal/mol): -1322.8291325761