Molecule SMILES: CC12C3C1N1C3CCC21
Rotational constants A, B, C (GHz): 2.94605, 1.85391, 1.56778
Dipole moment mu (Debye): 1.7947
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 948.9262
Zero-point vibrational energy (Hartree): 0.173644
Internal energy at 0 K (Hartree): -365.962271
Internal energy at 298.15 K (Hartree): -365.955204
Enthalpy at 298.15 K (Hartree): -365.95426
Free energy at 298.15 K (Hartree): -365.993375
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1946.050363579
Atomization energy at 298.15 K (kcal/mol): -1959.391832428
Atomization enthalpy at 298.15 K (kcal/mol): -1970.653736451
Atomization free energy at 298.15 K (kcal/mol): -1809.5759412051