Molecule SMILES: O=C1CC2(CO2)C11CN1
Rotational constants A, B, C (GHz): 2.53321, 1.64244, 1.1697
Dipole moment mu (Debye): 0.7695
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1043.443
Zero-point vibrational energy (Hartree): 0.123111
Internal energy at 0 K (Hartree): -437.836574
Internal energy at 298.15 K (Hartree): -437.828668
Enthalpy at 298.15 K (Hartree): -437.827723
Free energy at 298.15 K (Hartree): -437.86921
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1594.5078991081
Atomization energy at 298.15 K (kcal/mol): -1603.767421912
Atomization enthalpy at 298.15 K (kcal/mol): -1612.656714406
Atomization free energy at 298.15 K (kcal/mol): -1485.224696722