Molecule SMILES: CC12N3CC1(C3)OC2=O
Rotational constants A, B, C (GHz): 2.98319, 1.73529, 1.42293
Dipole moment mu (Debye): 3.3041
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 932.1353
Zero-point vibrational energy (Hartree): 0.122848
Internal energy at 0 K (Hartree): -437.743153
Internal energy at 298.15 K (Hartree): -437.735667
Enthalpy at 298.15 K (Hartree): -437.734723
Free energy at 298.15 K (Hartree): -437.774789
Heat capacity at 298.15 K (cal/mol K): 29.319
Atomization energy at 0 K (kcal/mol): -1535.8853808191
Atomization energy at 298.15 K (kcal/mol): -1545.408457403
Atomization enthalpy at 298.15 K (kcal/mol): -1554.298377406
Atomization free energy at 298.15 K (kcal/mol): -1425.974669433