Molecule SMILES: CC#CC(C)(C)OC=N
Rotational constants A, B, C (GHz): 2.79138, 0.83614, 0.7526
Dipole moment mu (Debye): 3.6518
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1629.4275
Zero-point vibrational energy (Hartree): 0.166586
Internal energy at 0 K (Hartree): -403.124974
Internal energy at 298.15 K (Hartree): -403.113737
Enthalpy at 298.15 K (Hartree): -403.112793
Free energy at 298.15 K (Hartree): -403.162919
Heat capacity at 298.15 K (cal/mol K): 38.89
Atomization energy at 0 K (kcal/mol): -1911.4721076431
Atomization energy at 298.15 K (kcal/mol): -1922.1962364531
Atomization enthalpy at 298.15 K (kcal/mol): -1933.458140476
Atomization free energy at 298.15 K (kcal/mol): -1779.0344506661