Molecule SMILES: C1CC2(C1)C(=O)OC=N2
Rotational constants A, B, C (GHz): 2.93523, 1.67696, 1.28354
Dipole moment mu (Debye): 1.759
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 982.3678
Zero-point vibrational energy (Hartree): 0.12578
Internal energy at 0 K (Hartree): -437.925312
Internal energy at 298.15 K (Hartree): -437.918057
Enthalpy at 298.15 K (Hartree): -437.917113
Free energy at 298.15 K (Hartree): -437.957268
Heat capacity at 298.15 K (cal/mol K): 27.562
Atomization energy at 0 K (kcal/mol): -1650.1917927501
Atomization energy at 298.15 K (kcal/mol): -1659.859823913
Atomization enthalpy at 298.15 K (kcal/mol): -1668.749743916
Atomization free energy at 298.15 K (kcal/mol): -1540.481884244