Molecule SMILES: CC12C3CC1N1C3CC21
Rotational constants A, B, C (GHz): 2.65237, 2.15947, 1.70608
Dipole moment mu (Debye): 1.7818
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 902.0348
Zero-point vibrational energy (Hartree): 0.173891
Internal energy at 0 K (Hartree): -365.955877
Internal energy at 298.15 K (Hartree): -365.949216
Enthalpy at 298.15 K (Hartree): -365.948272
Free energy at 298.15 K (Hartree): -365.986373
Heat capacity at 298.15 K (cal/mol K): 28.565
Atomization energy at 0 K (kcal/mol): -1942.038071033
Atomization energy at 298.15 K (kcal/mol): -1955.634308536
Atomization enthalpy at 298.15 K (kcal/mol): -1966.896212559
Atomization free energy at 298.15 K (kcal/mol): -1805.1821231871