Molecule SMILES: OC12CC1C(=O)OC2=N
Rotational constants A, B, C (GHz): 2.78402, 1.68231, 1.20471
Dipole moment mu (Debye): 1.6505
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 979.7255
Zero-point vibrational energy (Hartree): 0.100825
Internal energy at 0 K (Hartree): -473.857959
Internal energy at 298.15 K (Hartree): -473.850497
Enthalpy at 298.15 K (Hartree): -473.849553
Free energy at 298.15 K (Hartree): -473.889878
Heat capacity at 298.15 K (cal/mol K): 28.406
Atomization energy at 0 K (kcal/mol): -1471.5939462241
Atomization energy at 298.15 K (kcal/mol): -1479.354350027
Atomization enthalpy at 298.15 K (kcal/mol): -1487.05827802
Atomization free energy at 298.15 K (kcal/mol): -1374.975757985