Molecule SMILES: CC12C(O)C3(C)C1CN23
Rotational constants A, B, C (GHz): 2.23081, 1.98077, 1.27232
Dipole moment mu (Debye): 1.3819
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1056.46
Zero-point vibrational energy (Hartree): 0.169331
Internal energy at 0 K (Hartree): -403.0616
Internal energy at 298.15 K (Hartree): -403.052761
Enthalpy at 298.15 K (Hartree): -403.051817
Free energy at 298.15 K (Hartree): -403.094305
Heat capacity at 298.15 K (cal/mol K): 34.298
Atomization energy at 0 K (kcal/mol): -1871.7043522771
Atomization energy at 298.15 K (kcal/mol): -1883.933247669
Atomization enthalpy at 298.15 K (kcal/mol): -1895.195151692
Atomization free energy at 298.15 K (kcal/mol): -1735.9785481401