Molecule SMILES: C1C2C3CC4(COC34)N12
Rotational constants A, B, C (GHz): 3.42609, 1.79897, 1.62477
Dipole moment mu (Debye): 1.1571
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 881.679
Zero-point vibrational energy (Hartree): 0.150524
Internal energy at 0 K (Hartree): -401.822511
Internal energy at 298.15 K (Hartree): -401.816446
Enthalpy at 298.15 K (Hartree): -401.815502
Free energy at 298.15 K (Hartree): -401.852462
Heat capacity at 298.15 K (cal/mol K): 26.681
Atomization energy at 0 K (kcal/mol): -1722.0164728901
Atomization energy at 298.15 K (kcal/mol): -1734.2089727601
Atomization enthalpy at 298.15 K (kcal/mol): -1744.284884773
Atomization free energy at 298.15 K (kcal/mol): -1597.9334707391