Molecule SMILES: C1CC23C4C5C(C12)C3N45
Rotational constants A, B, C (GHz): 3.9881, 1.83126, 1.61954
Dipole moment mu (Debye): 2.0227
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 867.209
Zero-point vibrational energy (Hartree): 0.150534
Internal energy at 0 K (Hartree): -364.687965
Internal energy at 298.15 K (Hartree): -364.682098
Enthalpy at 298.15 K (Hartree): -364.681154
Free energy at 298.15 K (Hartree): -364.717759
Heat capacity at 298.15 K (cal/mol K): 25.823
Atomization energy at 0 K (kcal/mol): -1774.2634997391
Atomization energy at 298.15 K (kcal/mol): -1786.5808739001
Atomization enthalpy at 298.15 K (kcal/mol): -1796.656785913
Atomization free energy at 298.15 K (kcal/mol): -1650.3380023471