Molecule SMILES: C1CC23C4C5C4N2C5C13
Rotational constants A, B, C (GHz): 4.00034, 1.87312, 1.66046
Dipole moment mu (Debye): 1.6137
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 857.3305
Zero-point vibrational energy (Hartree): 0.150346
Internal energy at 0 K (Hartree): -364.687246
Internal energy at 298.15 K (Hartree): -364.681368
Enthalpy at 298.15 K (Hartree): -364.680424
Free energy at 298.15 K (Hartree): -364.717002
Heat capacity at 298.15 K (cal/mol K): 26.014
Atomization energy at 0 K (kcal/mol): -1773.8123207681
Atomization energy at 298.15 K (kcal/mol): -1786.1227923301
Atomization enthalpy at 298.15 K (kcal/mol): -1796.198704343
Atomization free energy at 298.15 K (kcal/mol): -1649.8629780341