Molecule SMILES: OC1CC2(CN2C=O)C1
Rotational constants A, B, C (GHz): 4.36826, 0.88361, 0.82372
Dipole moment mu (Debye): 4.3532
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1393.2249
Zero-point vibrational energy (Hartree): 0.14631
Internal energy at 0 K (Hartree): -439.060982
Internal energy at 298.15 K (Hartree): -439.052225
Enthalpy at 298.15 K (Hartree): -439.051281
Free energy at 298.15 K (Hartree): -439.094878
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1734.9833188661
Atomization energy at 298.15 K (kcal/mol): -1745.485936999
Atomization enthalpy at 298.15 K (kcal/mol): -1755.561849012
Atomization free energy at 298.15 K (kcal/mol): -1613.1198160481