Molecule SMILES: CC1(O)C2CC(=O)C1N2
Rotational constants A, B, C (GHz): 2.75185, 1.564, 1.36495
Dipole moment mu (Debye): 3.3139
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1001.9132
Zero-point vibrational energy (Hartree): 0.147912
Internal energy at 0 K (Hartree): -439.069355
Internal energy at 298.15 K (Hartree): -439.061445
Enthalpy at 298.15 K (Hartree): -439.060501
Free energy at 298.15 K (Hartree): -439.101255
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1740.237451723
Atomization energy at 298.15 K (kcal/mol): -1751.2715699791
Atomization enthalpy at 298.15 K (kcal/mol): -1761.347481992
Atomization free energy at 298.15 K (kcal/mol): -1617.121440941