Molecule SMILES: CC1COC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.48044, 1.55798, 1.14698
Dipole moment mu (Debye): 2.2517
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1084.4752
Zero-point vibrational energy (Hartree): 0.137938
Internal energy at 0 K (Hartree): -455.211418
Internal energy at 298.15 K (Hartree): -455.203283
Enthalpy at 298.15 K (Hartree): -455.202339
Free energy at 298.15 K (Hartree): -455.244321
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1680.7790914461
Atomization energy at 298.15 K (kcal/mol): -1690.782839924
Atomization enthalpy at 298.15 K (kcal/mol): -1700.265755932
Atomization free energy at 298.15 K (kcal/mol): -1564.6698461581