Molecule SMILES: OC(COC=N)C1CC1
Rotational constants A, B, C (GHz): 3.34778, 0.78509, 0.68888
Dipole moment mu (Debye): 2.9266
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1657.7811
Zero-point vibrational energy (Hartree): 0.169439
Internal energy at 0 K (Hartree): -440.258781
Internal energy at 298.15 K (Hartree): -440.248741
Enthalpy at 298.15 K (Hartree): -440.247797
Free energy at 298.15 K (Hartree): -440.29557
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -1858.7613516431
Atomization energy at 298.15 K (kcal/mol): -1870.235981217
Atomization enthalpy at 298.15 K (kcal/mol): -1881.49788524
Atomization free energy at 298.15 K (kcal/mol): -1725.34227059