Molecule SMILES: C1C2CC3(C4COC34)N12
Rotational constants A, B, C (GHz): 4.34161, 1.28992, 1.24212
Dipole moment mu (Debye): 0.9528
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1051.8376
Zero-point vibrational energy (Hartree): 0.148545
Internal energy at 0 K (Hartree): -401.842936
Internal energy at 298.15 K (Hartree): -401.835876
Enthalpy at 298.15 K (Hartree): -401.834932
Free energy at 298.15 K (Hartree): -401.874313
Heat capacity at 298.15 K (cal/mol K): 28.383
Atomization energy at 0 K (kcal/mol): -1734.8333442151
Atomization energy at 298.15 K (kcal/mol): -1746.4014726301
Atomization enthalpy at 298.15 K (kcal/mol): -1756.477384643
Atomization free energy at 298.15 K (kcal/mol): -1611.645169898