Molecule SMILES: CCC1(CC1)OC(C)=N
Rotational constants A, B, C (GHz): 2.21441, 1.24955, 1.052
Dipole moment mu (Debye): 1.2076
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1316.3296
Zero-point vibrational energy (Hartree): 0.191853
Internal energy at 0 K (Hartree): -404.353529
Internal energy at 298.15 K (Hartree): -404.343195
Enthalpy at 298.15 K (Hartree): -404.342251
Free energy at 298.15 K (Hartree): -404.389193
Heat capacity at 298.15 K (cal/mol K): 37.923
Atomization energy at 0 K (kcal/mol): -2054.549807224
Atomization energy at 298.15 K (kcal/mol): -2067.617682149
Atomization enthalpy at 298.15 K (kcal/mol): -2080.065578182
Atomization free energy at 298.15 K (kcal/mol): -1907.309840446