Molecule SMILES: C1C2C3C4C5CC13N2C45
Rotational constants A, B, C (GHz): 3.52243, 2.18585, 1.90252
Dipole moment mu (Debye): 1.4529
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 796.9713
Zero-point vibrational energy (Hartree): 0.151939
Internal energy at 0 K (Hartree): -364.733608
Internal energy at 298.15 K (Hartree): -364.72822
Enthalpy at 298.15 K (Hartree): -364.727276
Free energy at 298.15 K (Hartree): -364.762857
Heat capacity at 298.15 K (cal/mol K): 24.82
Atomization energy at 0 K (kcal/mol): -1802.9048930261
Atomization energy at 298.15 K (kcal/mol): -1815.5228439981
Atomization enthalpy at 298.15 K (kcal/mol): -1825.598756011
Atomization free energy at 298.15 K (kcal/mol): -1678.6374032291