Molecule SMILES: C1CC23C4C2N2C4C32C1
Rotational constants A, B, C (GHz): 3.48917, 1.88565, 1.53457
Dipole moment mu (Debye): 2.0858
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 898.0647
Zero-point vibrational energy (Hartree): 0.149734
Internal energy at 0 K (Hartree): -364.683327
Internal energy at 298.15 K (Hartree): -364.676944
Enthalpy at 298.15 K (Hartree): -364.676
Free energy at 298.15 K (Hartree): -364.713722
Heat capacity at 298.15 K (cal/mol K): 27.08
Atomization energy at 0 K (kcal/mol): -1771.3531129971
Atomization energy at 298.15 K (kcal/mol): -1783.3466925141
Atomization enthalpy at 298.15 K (kcal/mol): -1793.422604527
Atomization free energy at 298.15 K (kcal/mol): -1647.8047485141