Molecule SMILES: CN1C2C(O)C(=O)C12C
Rotational constants A, B, C (GHz): 2.16581, 1.6665, 1.30326
Dipole moment mu (Debye): 1.2222
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1064.3975
Zero-point vibrational energy (Hartree): 0.144876
Internal energy at 0 K (Hartree): -439.049779
Internal energy at 298.15 K (Hartree): -439.040332
Enthalpy at 298.15 K (Hartree): -439.039388
Free energy at 298.15 K (Hartree): -439.083735
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -1727.953335539
Atomization energy at 298.15 K (kcal/mol): -1738.022972462
Atomization enthalpy at 298.15 K (kcal/mol): -1748.098884475
Atomization free energy at 298.15 K (kcal/mol): -1606.127483261