Molecule SMILES: CC1OC11C2NC1C2=O
Rotational constants A, B, C (GHz): 3.82989, 1.21913, 1.11121
Dipole moment mu (Debye): 3.0516
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1113.8325
Zero-point vibrational energy (Hartree): 0.12321
Internal energy at 0 K (Hartree): -437.800166
Internal energy at 298.15 K (Hartree): -437.792381
Enthalpy at 298.15 K (Hartree): -437.791437
Free energy at 298.15 K (Hartree): -437.83251
Heat capacity at 298.15 K (cal/mol K): 29.498
Atomization energy at 0 K (kcal/mol): -1571.661551436
Atomization energy at 298.15 K (kcal/mol): -1580.997002829
Atomization enthalpy at 298.15 K (kcal/mol): -1589.886922832
Atomization free energy at 298.15 K (kcal/mol): -1462.195116422