Molecule SMILES: C1C(CO1)C#CC#N
Rotational constants A, B, C (GHz): 9.04507, 0.80417, 0.78185
Dipole moment mu (Debye): 3.9142
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1361.7297
Zero-point vibrational energy (Hartree): 0.09585
Internal energy at 0 K (Hartree): -361.422661
Internal energy at 298.15 K (Hartree): -361.41519
Enthalpy at 298.15 K (Hartree): -361.414246
Free energy at 298.15 K (Hartree): -361.455462
Heat capacity at 298.15 K (cal/mol K): 25.493
Atomization energy at 0 K (kcal/mol): -1375.640290016
Atomization energy at 298.15 K (kcal/mol): -1382.507121003
Atomization enthalpy at 298.15 K (kcal/mol): -1389.6186805
Atomization free energy at 298.15 K (kcal/mol): -1289.214730464