Molecule SMILES: O=C1CC2C3C(CN23)O1
Rotational constants A, B, C (GHz): 3.5419, 1.61731, 1.35639
Dipole moment mu (Debye): 2.7647
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 932.7392
Zero-point vibrational energy (Hartree): 0.126879
Internal energy at 0 K (Hartree): -437.876641
Internal energy at 298.15 K (Hartree): -437.870168
Enthalpy at 298.15 K (Hartree): -437.869224
Free energy at 298.15 K (Hartree): -437.907599
Heat capacity at 298.15 K (cal/mol K): 26.078
Atomization energy at 0 K (kcal/mol): -1619.6503022111
Atomization energy at 298.15 K (kcal/mol): -1629.8090454121
Atomization enthalpy at 298.15 K (kcal/mol): -1638.698965415
Atomization free energy at 298.15 K (kcal/mol): -1509.3141397231