Molecule SMILES: CC1NC11C2OC1C2=O
Rotational constants A, B, C (GHz): 3.7681, 1.21629, 1.09581
Dipole moment mu (Debye): 3.2644
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1121.6529
Zero-point vibrational energy (Hartree): 0.122628
Internal energy at 0 K (Hartree): -437.787074
Internal energy at 298.15 K (Hartree): -437.779161
Enthalpy at 298.15 K (Hartree): -437.778217
Free energy at 298.15 K (Hartree): -437.819616
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1563.4462036081
Atomization energy at 298.15 K (kcal/mol): -1572.701333849
Atomization enthalpy at 298.15 K (kcal/mol): -1581.591253852
Atomization free energy at 298.15 K (kcal/mol): -1454.104015376