Molecule SMILES: C(C1COCO1)N1CC1
Rotational constants A, B, C (GHz): 4.53491, 0.91818, 0.81113
Dipole moment mu (Debye): 0.8703
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1426.7893
Zero-point vibrational energy (Hartree): 0.17172
Internal energy at 0 K (Hartree): -440.244038
Internal energy at 298.15 K (Hartree): -440.235394
Enthalpy at 298.15 K (Hartree): -440.23445
Free energy at 298.15 K (Hartree): -440.278777
Heat capacity at 298.15 K (cal/mol K): 31.215
Atomization energy at 0 K (kcal/mol): -1849.5099864561
Atomization energy at 298.15 K (kcal/mol): -1861.860618594
Atomization enthalpy at 298.15 K (kcal/mol): -1873.122522617
Atomization free energy at 298.15 K (kcal/mol): -1714.804511953