Molecule SMILES: CC1NC11CCCC1O
Rotational constants A, B, C (GHz): 2.30617, 1.43104, 1.0847
Dipole moment mu (Debye): 1.8246
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1223.9633
Zero-point vibrational energy (Hartree): 0.195324
Internal energy at 0 K (Hartree): -404.342399
Internal energy at 298.15 K (Hartree): -404.333312
Enthalpy at 298.15 K (Hartree): -404.332368
Free energy at 298.15 K (Hartree): -404.376218
Heat capacity at 298.15 K (cal/mol K): 35.294
Atomization energy at 0 K (kcal/mol): -2047.565632054
Atomization energy at 298.15 K (kcal/mol): -2061.416010702
Atomization enthalpy at 298.15 K (kcal/mol): -2073.863906735
Atomization free energy at 298.15 K (kcal/mol): -1899.167911171