Molecule SMILES: CC1COC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.95417, 1.6033, 1.26961
Dipole moment mu (Debye): 5.1456
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.3083
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1068.437
Zero-point vibrational energy (Hartree): 0.111345
Internal energy at 0 K (Hartree): -416.800764
Internal energy at 298.15 K (Hartree): -416.791968
Enthalpy at 298.15 K (Hartree): -416.791024
Free energy at 298.15 K (Hartree): -416.834803
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1560.1084832371
Atomization energy at 298.15 K (kcal/mol): -1567.920970287
Atomization enthalpy at 298.15 K (kcal/mol): -1576.217894285
Atomization free energy at 298.15 K (kcal/mol): -1458.3390736171