Molecule SMILES: CCC1CN1CC1CO1
Rotational constants A, B, C (GHz): 4.3163, 0.70659, 0.67568
Dipole moment mu (Debye): 2.1208
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1753.6791
Zero-point vibrational energy (Hartree): 0.192902
Internal energy at 0 K (Hartree): -404.292102
Internal energy at 298.15 K (Hartree): -404.282286
Enthalpy at 298.15 K (Hartree): -404.281342
Free energy at 298.15 K (Hartree): -404.327942
Heat capacity at 298.15 K (cal/mol K): 35.548
Atomization energy at 0 K (kcal/mol): -2016.003811881
Atomization energy at 298.15 K (kcal/mol): -2029.3967364681
Atomization enthalpy at 298.15 K (kcal/mol): -2041.844632501
Atomization free energy at 298.15 K (kcal/mol): -1868.874286687