Molecule SMILES: CC12C3N1C1(C)C2C31C
Rotational constants A, B, C (GHz): 2.73375, 1.58873, 1.25901
Dipole moment mu (Debye): 1.826
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1105.1236
Zero-point vibrational energy (Hartree): 0.16871
Internal energy at 0 K (Hartree): -365.914724
Internal energy at 298.15 K (Hartree): -365.905894
Enthalpy at 298.15 K (Hartree): -365.90495
Free energy at 298.15 K (Hartree): -365.947449
Heat capacity at 298.15 K (cal/mol K): 34.177
Atomization energy at 0 K (kcal/mol): -1916.214193156
Atomization energy at 298.15 K (kcal/mol): -1928.449363638
Atomization enthalpy at 298.15 K (kcal/mol): -1939.711267661
Atomization free energy at 298.15 K (kcal/mol): -1780.756962871