Molecule SMILES: OCCC1CC1N1CC1
Rotational constants A, B, C (GHz): 3.42413, 0.76288, 0.6796
Dipole moment mu (Debye): 1.6717
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1713.5489
Zero-point vibrational energy (Hartree): 0.193282
Internal energy at 0 K (Hartree): -404.292058
Internal energy at 298.15 K (Hartree): -404.282213
Enthalpy at 298.15 K (Hartree): -404.281268
Free energy at 298.15 K (Hartree): -404.327733
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -2015.9762014851
Atomization energy at 298.15 K (kcal/mol): -2029.3509283111
Atomization enthalpy at 298.15 K (kcal/mol): -2041.798196835
Atomization free energy at 298.15 K (kcal/mol): -1868.7431373061