Molecule SMILES: OCCCC1C2CCN12
Rotational constants A, B, C (GHz): 4.28003, 0.70123, 0.68731
Dipole moment mu (Debye): 2.9362
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1720.665
Zero-point vibrational energy (Hartree): 0.194369
Internal energy at 0 K (Hartree): -404.292093
Internal energy at 298.15 K (Hartree): -404.282618
Enthalpy at 298.15 K (Hartree): -404.281674
Free energy at 298.15 K (Hartree): -404.327488
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -2015.9981643001
Atomization energy at 298.15 K (kcal/mol): -2029.6050694561
Atomization enthalpy at 298.15 K (kcal/mol): -2042.052965489
Atomization free energy at 298.15 K (kcal/mol): -1868.5893976011