Molecule SMILES: CCC1C2C3C(C)N2C13
Rotational constants A, B, C (GHz): 5.44081, 0.92418, 0.91218
Dipole moment mu (Debye): 1.6544
Isotropic polarizability alpha (Bohr^3): 87.17
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1415.5113
Zero-point vibrational energy (Hartree): 0.193984
Internal energy at 0 K (Hartree): -367.122332
Internal energy at 298.15 K (Hartree): -367.113662
Enthalpy at 298.15 K (Hartree): -367.112718
Free energy at 298.15 K (Hartree): -367.155587
Heat capacity at 298.15 K (cal/mol K): 33.634
Atomization energy at 0 K (kcal/mol): -2046.147461714
Atomization energy at 298.15 K (kcal/mol): -2060.2601391241
Atomization enthalpy at 298.15 K (kcal/mol): -2072.708035157
Atomization free energy at 298.15 K (kcal/mol): -1897.6518494271