Molecule SMILES: OCC1C(O)C1C1CN1
Rotational constants A, B, C (GHz): 2.80926, 1.15067, 1.13752
Dipole moment mu (Debye): 2.1239
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1202.5947
Zero-point vibrational energy (Hartree): 0.172047
Internal energy at 0 K (Hartree): -440.224737
Internal energy at 298.15 K (Hartree): -440.215827
Enthalpy at 298.15 K (Hartree): -440.214883
Free energy at 298.15 K (Hartree): -440.258408
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -1837.3984352471
Atomization energy at 298.15 K (kcal/mol): -1849.582149991
Atomization enthalpy at 298.15 K (kcal/mol): -1860.844054014
Atomization free energy at 298.15 K (kcal/mol): -1702.022781132