Molecule SMILES: O=C1CC(O1)(C#C)C#N
Rotational constants A, B, C (GHz): 2.41733, 1.45472, 1.05389
Dipole moment mu (Debye): 4.138
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.301
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1084.2389
Zero-point vibrational energy (Hartree): 0.075248
Internal energy at 0 K (Hartree): -435.471925
Internal energy at 298.15 K (Hartree): -435.463949
Enthalpy at 298.15 K (Hartree): -435.463004
Free energy at 298.15 K (Hartree): -435.504825
Heat capacity at 298.15 K (cal/mol K): 28.807
Atomization energy at 0 K (kcal/mol): -1366.3726095951
Atomization energy at 298.15 K (kcal/mol): -1372.0339957931
Atomization enthalpy at 298.15 K (kcal/mol): -1378.551304267
Atomization free energy at 298.15 K (kcal/mol): -1283.996993129