Molecule SMILES: CC1NC2C1OC2=O
Rotational constants A, B, C (GHz): 4.12493, 1.75472, 1.59606
Dipole moment mu (Debye): 4.8787
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 838.1239
Zero-point vibrational energy (Hartree): 0.119521
Internal energy at 0 K (Hartree): -399.791074
Internal energy at 298.15 K (Hartree): -399.784213
Enthalpy at 298.15 K (Hartree): -399.783269
Free energy at 298.15 K (Hartree): -399.822168
Heat capacity at 298.15 K (cal/mol K): 25.866
Atomization energy at 0 K (kcal/mol): -1469.804290556
Atomization energy at 298.15 K (kcal/mol): -1478.8303800121
Atomization enthalpy at 298.15 K (kcal/mol): -1487.127931519
Atomization free energy at 298.15 K (kcal/mol): -1368.680587697