Molecule SMILES: OCC(OC=N)C1CC1
Rotational constants A, B, C (GHz): 2.05132, 1.16312, 0.82624
Dipole moment mu (Debye): 3.3838
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1432.6213
Zero-point vibrational energy (Hartree): 0.169693
Internal energy at 0 K (Hartree): -440.261522
Internal energy at 298.15 K (Hartree): -440.251654
Enthalpy at 298.15 K (Hartree): -440.250709
Free energy at 298.15 K (Hartree): -440.298132
Heat capacity at 298.15 K (cal/mol K): 35.121
Atomization energy at 0 K (kcal/mol): -1860.4813538121
Atomization energy at 298.15 K (kcal/mol): -1872.063914934
Atomization enthalpy at 298.15 K (kcal/mol): -1883.325191448
Atomization free energy at 298.15 K (kcal/mol): -1726.949948648