Molecule SMILES: CN1C2CC3(C)CC2C13
Rotational constants A, B, C (GHz): 3.12464, 1.46792, 1.38082
Dipole moment mu (Debye): 0.9143
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1081.0243
Zero-point vibrational energy (Hartree): 0.195708
Internal energy at 0 K (Hartree): -367.165703
Internal energy at 298.15 K (Hartree): -367.157857
Enthalpy at 298.15 K (Hartree): -367.156913
Free energy at 298.15 K (Hartree): -367.197311
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -2073.363154553
Atomization energy at 298.15 K (kcal/mol): -2087.992899379
Atomization enthalpy at 298.15 K (kcal/mol): -2100.440795412
Atomization free energy at 298.15 K (kcal/mol): -1923.834034943