Molecule SMILES: CC1CC1OCC1CN1
Rotational constants A, B, C (GHz): 3.66111, 0.89889, 0.82108
Dipole moment mu (Debye): 1.5127
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1500.3217
Zero-point vibrational energy (Hartree): 0.193395
Internal energy at 0 K (Hartree): -404.29273
Internal energy at 298.15 K (Hartree): -404.28301
Enthalpy at 298.15 K (Hartree): -404.282066
Free energy at 298.15 K (Hartree): -404.328589
Heat capacity at 298.15 K (cal/mol K): 35.662
Atomization energy at 0 K (kcal/mol): -2016.3978875331
Atomization energy at 298.15 K (kcal/mol): -2029.851052984
Atomization enthalpy at 298.15 K (kcal/mol): -2042.298949017
Atomization free energy at 298.15 K (kcal/mol): -1869.2802850101