Molecule SMILES: CC1(C)OC(C#N)C1N
Rotational constants A, B, C (GHz): 2.6366, 1.29825, 1.18078
Dipole moment mu (Debye): 3.5361
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1148.9785
Zero-point vibrational energy (Hartree): 0.157817
Internal energy at 0 K (Hartree): -419.20671
Internal energy at 298.15 K (Hartree): -419.197035
Enthalpy at 298.15 K (Hartree): -419.196091
Free energy at 298.15 K (Hartree): -419.240924
Heat capacity at 298.15 K (cal/mol K): 35.817
Atomization energy at 0 K (kcal/mol): -1814.1580119231
Atomization energy at 298.15 K (kcal/mol): -1824.9731295381
Atomization enthalpy at 298.15 K (kcal/mol): -1835.642037556
Atomization free energy at 298.15 K (kcal/mol): -1685.756492834