Molecule SMILES: OCC1C2N1CC21CO1
Rotational constants A, B, C (GHz): 5.08826, 0.90509, 0.85412
Dipole moment mu (Debye): 1.8221
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1357.0765
Zero-point vibrational energy (Hartree): 0.147191
Internal energy at 0 K (Hartree): -439.002665
Internal energy at 298.15 K (Hartree): -438.994479
Enthalpy at 298.15 K (Hartree): -438.993535
Free energy at 298.15 K (Hartree): -439.035731
Heat capacity at 298.15 K (cal/mol K): 31.1
Atomization energy at 0 K (kcal/mol): -1698.388876513
Atomization energy at 298.15 K (kcal/mol): -1709.2498022851
Atomization enthalpy at 298.15 K (kcal/mol): -1719.325714298
Atomization free energy at 298.15 K (kcal/mol): -1576.004541225