Molecule SMILES: CC(O)C1(O)C2CC1N2
Rotational constants A, B, C (GHz): 2.88048, 1.30838, 1.24257
Dipole moment mu (Debye): 2.2703
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1119.2645
Zero-point vibrational energy (Hartree): 0.170862
Internal energy at 0 K (Hartree): -440.204354
Internal energy at 298.15 K (Hartree): -440.195705
Enthalpy at 298.15 K (Hartree): -440.194761
Free energy at 298.15 K (Hartree): -440.237291
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -1824.6079193001
Atomization energy at 298.15 K (kcal/mol): -1836.955413893
Atomization enthalpy at 298.15 K (kcal/mol): -1848.2173179161
Atomization free energy at 298.15 K (kcal/mol): -1688.7716735791