Molecule SMILES: CC12C3C1C1(C)C3CN21
Rotational constants A, B, C (GHz): 3.00809, 1.68551, 1.5623
Dipole moment mu (Debye): 1.3425
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 982.7056
Zero-point vibrational energy (Hartree): 0.171131
Internal energy at 0 K (Hartree): -365.935357
Internal energy at 298.15 K (Hartree): -365.927661
Enthalpy at 298.15 K (Hartree): -365.926717
Free energy at 298.15 K (Hartree): -365.966855
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1929.1615863531
Atomization energy at 298.15 K (kcal/mol): -1942.1083520411
Atomization enthalpy at 298.15 K (kcal/mol): -1953.370256064
Atomization free energy at 298.15 K (kcal/mol): -1792.9344025251