Molecule SMILES: CC1OC11C2NC2C1=O
Rotational constants A, B, C (GHz): 2.68105, 1.54254, 1.14608
Dipole moment mu (Debye): 3.8823
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1074.2068
Zero-point vibrational energy (Hartree): 0.12262
Internal energy at 0 K (Hartree): -437.824587
Internal energy at 298.15 K (Hartree): -437.816503
Enthalpy at 298.15 K (Hartree): -437.815559
Free energy at 298.15 K (Hartree): -437.857344
Heat capacity at 298.15 K (cal/mol K): 30.113
Atomization energy at 0 K (kcal/mol): -1586.9859487251
Atomization energy at 298.15 K (kcal/mol): -1596.133774927
Atomization enthalpy at 298.15 K (kcal/mol): -1605.02369493
Atomization free energy at 298.15 K (kcal/mol): -1477.7786749281