Molecule SMILES: CC1OC(C2CN2)C1C
Rotational constants A, B, C (GHz): 2.57887, 1.28767, 1.15271
Dipole moment mu (Debye): 2.0986
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1214.3048
Zero-point vibrational energy (Hartree): 0.194443
Internal energy at 0 K (Hartree): -404.311281
Internal energy at 298.15 K (Hartree): -404.30195
Enthalpy at 298.15 K (Hartree): -404.301006
Free energy at 298.15 K (Hartree): -404.345618
Heat capacity at 298.15 K (cal/mol K): 35.095
Atomization energy at 0 K (kcal/mol): -2028.0388069921
Atomization energy at 298.15 K (kcal/mol): -2041.736073444
Atomization enthalpy at 298.15 K (kcal/mol): -2054.183969477
Atomization free energy at 298.15 K (kcal/mol): -1879.966135771