Molecule SMILES: CC1CN1CCC1CO1
Rotational constants A, B, C (GHz): 4.19257, 0.68473, 0.65026
Dipole moment mu (Debye): 0.5522
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1800.3599
Zero-point vibrational energy (Hartree): 0.192884
Internal energy at 0 K (Hartree): -404.293826
Internal energy at 298.15 K (Hartree): -404.284024
Enthalpy at 298.15 K (Hartree): -404.28308
Free energy at 298.15 K (Hartree): -404.329735
Heat capacity at 298.15 K (cal/mol K): 35.564
Atomization energy at 0 K (kcal/mol): -2017.0856373971
Atomization energy at 298.15 K (kcal/mol): -2030.4873471101
Atomization enthalpy at 298.15 K (kcal/mol): -2042.935243143
Atomization free energy at 298.15 K (kcal/mol): -1869.9994103241