Molecule SMILES: CN1CC2C1C2(O)C=O
Rotational constants A, B, C (GHz): 3.34546, 1.17913, 1.08721
Dipole moment mu (Debye): 3.4363
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1175.1447
Zero-point vibrational energy (Hartree): 0.145881
Internal energy at 0 K (Hartree): -439.037723
Internal energy at 298.15 K (Hartree): -439.029146
Enthalpy at 298.15 K (Hartree): -439.028202
Free energy at 298.15 K (Hartree): -439.070736
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1720.3880870351
Atomization energy at 298.15 K (kcal/mol): -1731.0036567881
Atomization enthalpy at 298.15 K (kcal/mol): -1741.079568801
Atomization free energy at 298.15 K (kcal/mol): -1597.97049377