Molecule SMILES: CC(C)(C)OC(=N)C#N
Rotational constants A, B, C (GHz): 2.9931, 1.02423, 0.92092
Dipole moment mu (Debye): 3.3935
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2887
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1348.8594
Zero-point vibrational energy (Hartree): 0.156315
Internal energy at 0 K (Hartree): -419.232716
Internal energy at 298.15 K (Hartree): -419.222557
Enthalpy at 298.15 K (Hartree): -419.221613
Free energy at 298.15 K (Hartree): -419.267615
Heat capacity at 298.15 K (cal/mol K): 37.106
Atomization energy at 0 K (kcal/mol): -1830.4770109771
Atomization energy at 298.15 K (kcal/mol): -1840.988414236
Atomization enthalpy at 298.15 K (kcal/mol): -1851.657322254
Atomization free energy at 298.15 K (kcal/mol): -1702.505335553