Molecule SMILES: CCC12C3C1N1C3CC21
Rotational constants A, B, C (GHz): 3.26368, 1.54595, 1.34852
Dipole moment mu (Debye): 1.9399
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1035.9705
Zero-point vibrational energy (Hartree): 0.172372
Internal energy at 0 K (Hartree): -365.927618
Internal energy at 298.15 K (Hartree): -365.920197
Enthalpy at 298.15 K (Hartree): -365.919253
Free energy at 298.15 K (Hartree): -365.959568
Heat capacity at 298.15 K (cal/mol K): 29.891
Atomization energy at 0 K (kcal/mol): -1924.305294202
Atomization energy at 298.15 K (kcal/mol): -1937.424624865
Atomization enthalpy at 298.15 K (kcal/mol): -1948.686528888
Atomization free energy at 298.15 K (kcal/mol): -1788.3617444421