Molecule SMILES: C1C2C3CC3N3CC3C12
Rotational constants A, B, C (GHz): 2.31341, 2.23599, 1.47052
Dipole moment mu (Debye): 1.2974
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 955.0373
Zero-point vibrational energy (Hartree): 0.174427
Internal energy at 0 K (Hartree): -365.955055
Internal energy at 298.15 K (Hartree): -365.948284
Enthalpy at 298.15 K (Hartree): -365.94734
Free energy at 298.15 K (Hartree): -365.985653
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1941.5222586351
Atomization energy at 298.15 K (kcal/mol): -1955.0494701481
Atomization enthalpy at 298.15 K (kcal/mol): -1966.311374171
Atomization free energy at 298.15 K (kcal/mol): -1804.7303167071