Molecule SMILES: OCC1CCC1N1CC1
Rotational constants A, B, C (GHz): 2.7608, 1.09461, 0.86638
Dipole moment mu (Debye): 1.2879
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1396.3537
Zero-point vibrational energy (Hartree): 0.194111
Internal energy at 0 K (Hartree): -404.295704
Internal energy at 298.15 K (Hartree): -404.286311
Enthalpy at 298.15 K (Hartree): -404.285367
Free energy at 298.15 K (Hartree): -404.330357
Heat capacity at 298.15 K (cal/mol K): 35.055
Atomization energy at 0 K (kcal/mol): -2018.2640992991
Atomization energy at 298.15 K (kcal/mol): -2031.9224601931
Atomization enthalpy at 298.15 K (kcal/mol): -2044.370356226
Atomization free energy at 298.15 K (kcal/mol): -1870.389720922