Molecule SMILES: CC1(C)OC(=N)C1C#N
Rotational constants A, B, C (GHz): 1.97372, 1.68858, 1.12955
Dipole moment mu (Debye): 4.6663
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1123.4325
Zero-point vibrational energy (Hartree): 0.134456
Internal energy at 0 K (Hartree): -418.032172
Internal energy at 298.15 K (Hartree): -418.023198
Enthalpy at 298.15 K (Hartree): -418.022254
Free energy at 298.15 K (Hartree): -418.065803
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -1704.976465995
Atomization energy at 298.15 K (kcal/mol): -1714.454361931
Atomization enthalpy at 298.15 K (kcal/mol): -1723.937277939
Atomization free energy at 298.15 K (kcal/mol): -1589.580070931