Molecule SMILES: CC12C3C(C1O)N3C2=O
Rotational constants A, B, C (GHz): 2.6943, 1.77815, 1.34627
Dipole moment mu (Debye): 4.0349
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 957.548
Zero-point vibrational energy (Hartree): 0.123036
Internal energy at 0 K (Hartree): -437.840298
Internal energy at 298.15 K (Hartree): -437.832288
Enthalpy at 298.15 K (Hartree): -437.831344
Free energy at 298.15 K (Hartree): -437.872581
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1596.8447426241
Atomization energy at 298.15 K (kcal/mol): -1606.0390044921
Atomization enthalpy at 298.15 K (kcal/mol): -1614.928924495
Atomization free energy at 298.15 K (kcal/mol): -1487.3400295611