Molecule SMILES: CC1OCC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.95022, 1.45257, 1.00893
Dipole moment mu (Debye): 2.1775
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1127.9708
Zero-point vibrational energy (Hartree): 0.123864
Internal energy at 0 K (Hartree): -475.064078
Internal energy at 298.15 K (Hartree): -475.05589
Enthalpy at 298.15 K (Hartree): -475.054946
Free energy at 298.15 K (Hartree): -475.097387
Heat capacity at 298.15 K (cal/mol K): 30.067
Atomization energy at 0 K (kcal/mol): -1600.5928538811
Atomization energy at 298.15 K (kcal/mol): -1609.674791638
Atomization enthalpy at 298.15 K (kcal/mol): -1618.564711641
Atomization free energy at 298.15 K (kcal/mol): -1491.4759413801