Molecule SMILES: CC1(C)OC(=N)C1(C)C
Rotational constants A, B, C (GHz): 2.02522, 1.5195, 1.37549
Dipole moment mu (Debye): 2.8423
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1146.4331
Zero-point vibrational energy (Hartree): 0.191413
Internal energy at 0 K (Hartree): -404.37231
Internal energy at 298.15 K (Hartree): -404.36197
Enthalpy at 298.15 K (Hartree): -404.361026
Free energy at 298.15 K (Hartree): -404.406983
Heat capacity at 298.15 K (cal/mol K): 38.943
Atomization energy at 0 K (kcal/mol): -2066.3350537531
Atomization energy at 298.15 K (kcal/mol): -2079.399163624
Atomization enthalpy at 298.15 K (kcal/mol): -2091.847059657
Atomization free energy at 298.15 K (kcal/mol): -1918.473225556