Molecule SMILES: CC12CC34N=CN(C13)C24
Rotational constants A, B, C (GHz): 4.11691, 1.71263, 1.42405
Dipole moment mu (Debye): 2.0121
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 918.952
Zero-point vibrational energy (Hartree): 0.136592
Internal energy at 0 K (Hartree): -380.735241
Internal energy at 298.15 K (Hartree): -380.728597
Enthalpy at 298.15 K (Hartree): -380.727653
Free energy at 298.15 K (Hartree): -380.765751
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1655.325443879
Atomization energy at 298.15 K (kcal/mol): -1666.266063294
Atomization enthalpy at 298.15 K (kcal/mol): -1675.748979302
Atomization free energy at 298.15 K (kcal/mol): -1538.2266168981