Molecule SMILES: OCC1CC1(O)C1CN1
Rotational constants A, B, C (GHz): 2.89121, 1.11345, 0.98612
Dipole moment mu (Debye): 3.6595
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1283.1882
Zero-point vibrational energy (Hartree): 0.170483
Internal energy at 0 K (Hartree): -440.230782
Internal energy at 298.15 K (Hartree): -440.221401
Enthalpy at 298.15 K (Hartree): -440.220457
Free energy at 298.15 K (Hartree): -440.265316
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1841.191727152
Atomization energy at 298.15 K (kcal/mol): -1853.079885157
Atomization enthalpy at 298.15 K (kcal/mol): -1864.34178918
Atomization free energy at 298.15 K (kcal/mol): -1706.3576133041