Molecule SMILES: CCC1N2C3CC2C13C
Rotational constants A, B, C (GHz): 2.95678, 1.32104, 1.07337
Dipole moment mu (Debye): 1.8294
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1236.9342
Zero-point vibrational energy (Hartree): 0.193756
Internal energy at 0 K (Hartree): -367.127773
Internal energy at 298.15 K (Hartree): -367.118997
Enthalpy at 298.15 K (Hartree): -367.118053
Free energy at 298.15 K (Hartree): -367.161015
Heat capacity at 298.15 K (cal/mol K): 34.153
Atomization energy at 0 K (kcal/mol): -2049.561738183
Atomization energy at 298.15 K (kcal/mol): -2063.607899639
Atomization enthalpy at 298.15 K (kcal/mol): -2076.055795672
Atomization free energy at 298.15 K (kcal/mol): -1901.057968279