Molecule SMILES: CC12COCC1OC2=N
Rotational constants A, B, C (GHz): 2.39956, 1.70343, 1.45229
Dipole moment mu (Debye): 2.8722
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 995.9391
Zero-point vibrational energy (Hartree): 0.148718
Internal energy at 0 K (Hartree): -439.094657
Internal energy at 298.15 K (Hartree): -439.08682
Enthalpy at 298.15 K (Hartree): -439.085876
Free energy at 298.15 K (Hartree): -439.12682
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1756.1146844411
Atomization energy at 298.15 K (kcal/mol): -1767.194610854
Atomization enthalpy at 298.15 K (kcal/mol): -1777.270522867
Atomization free energy at 298.15 K (kcal/mol): -1633.163708526