Molecule SMILES: OCC1CC2(O)CN1C2
Rotational constants A, B, C (GHz): 3.84307, 1.12223, 1.03933
Dipole moment mu (Debye): 2.7204
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1198.6273
Zero-point vibrational energy (Hartree): 0.172843
Internal energy at 0 K (Hartree): -440.24318
Internal energy at 298.15 K (Hartree): -440.235164
Enthalpy at 298.15 K (Hartree): -440.234219
Free energy at 298.15 K (Hartree): -440.275473
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1848.9715837341
Atomization energy at 298.15 K (kcal/mol): -1861.7162915241
Atomization enthalpy at 298.15 K (kcal/mol): -1872.977568038
Atomization free energy at 298.15 K (kcal/mol): -1712.731222217