Molecule SMILES: CC12CC3(C)C4C1N4C23
Rotational constants A, B, C (GHz): 3.05126, 1.75225, 1.40944
Dipole moment mu (Debye): 1.898
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1001.3291
Zero-point vibrational energy (Hartree): 0.17126
Internal energy at 0 K (Hartree): -365.941156
Internal energy at 298.15 K (Hartree): -365.933532
Enthalpy at 298.15 K (Hartree): -365.932588
Free energy at 298.15 K (Hartree): -365.972538
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1932.800511044
Atomization energy at 298.15 K (kcal/mol): -1945.7924573801
Atomization enthalpy at 298.15 K (kcal/mol): -1957.054361403
Atomization free energy at 298.15 K (kcal/mol): -1796.5005361721