Molecule SMILES: CC1(C)OC1(CN)C#N
Rotational constants A, B, C (GHz): 2.12447, 1.50659, 1.02314
Dipole moment mu (Debye): 5.0563
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1221.1103
Zero-point vibrational energy (Hartree): 0.156814
Internal energy at 0 K (Hartree): -419.200596
Internal energy at 298.15 K (Hartree): -419.190329
Enthalpy at 298.15 K (Hartree): -419.189385
Free energy at 298.15 K (Hartree): -419.235607
Heat capacity at 298.15 K (cal/mol K): 37.015
Atomization energy at 0 K (kcal/mol): -1810.3214218971
Atomization energy at 298.15 K (kcal/mol): -1820.765054184
Atomization enthalpy at 298.15 K (kcal/mol): -1831.433962202
Atomization free energy at 298.15 K (kcal/mol): -1682.4200274811