Molecule SMILES: CC1=CC2(CN2)C2CC12
Rotational constants A, B, C (GHz): 2.9989, 1.4095, 1.10374
Dipole moment mu (Debye): 1.6439
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1163.5647
Zero-point vibrational energy (Hartree): 0.172127
Internal energy at 0 K (Hartree): -365.989865
Internal energy at 298.15 K (Hartree): -365.981829
Enthalpy at 298.15 K (Hartree): -365.980885
Free energy at 298.15 K (Hartree): -366.022085
Heat capacity at 298.15 K (cal/mol K): 32.189
Atomization energy at 0 K (kcal/mol): -1963.3658469251
Atomization energy at 298.15 K (kcal/mol): -1976.0992595531
Atomization enthalpy at 298.15 K (kcal/mol): -1987.361163576
Atomization free energy at 298.15 K (kcal/mol): -1827.5917245951