Molecule SMILES: CC1(C)OC1C#N
Rotational constants A, B, C (GHz): 5.31189, 1.89492, 1.67309
Dipole moment mu (Debye): 4.0657
Isotropic polarizability alpha (Bohr^3): 58.67
HOMO energy (Hartree): -0.2939
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 767.8302
Zero-point vibrational energy (Hartree): 0.111446
Internal energy at 0 K (Hartree): -324.578381
Internal energy at 298.15 K (Hartree): -324.570922
Enthalpy at 298.15 K (Hartree): -324.569978
Free energy at 298.15 K (Hartree): -324.609576
Heat capacity at 298.15 K (cal/mol K): 26.587
Atomization energy at 0 K (kcal/mol): -1376.86142253
Atomization energy at 298.15 K (kcal/mol): -1384.62370886
Atomization enthalpy at 298.15 K (kcal/mol): -1392.328891871
Atomization free energy at 298.15 K (kcal/mol): -1285.184240157