Molecule SMILES: CC(C)C12CC1C1NC21
Rotational constants A, B, C (GHz): 3.17797, 1.26287, 1.09249
Dipole moment mu (Debye): 1.6925
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1216.972
Zero-point vibrational energy (Hartree): 0.193706
Internal energy at 0 K (Hartree): -367.131347
Internal energy at 298.15 K (Hartree): -367.122529
Enthalpy at 298.15 K (Hartree): -367.121585
Free energy at 298.15 K (Hartree): -367.16453
Heat capacity at 298.15 K (cal/mol K): 35.152
Atomization energy at 0 K (kcal/mol): -2051.8044553491
Atomization energy at 298.15 K (kcal/mol): -2065.8242614271
Atomization enthalpy at 298.15 K (kcal/mol): -2078.27215746
Atomization free energy at 298.15 K (kcal/mol): -1903.2636624141