Molecule SMILES: C1CC23C4COC2C4N13
Rotational constants A, B, C (GHz): 3.92576, 1.57015, 1.49836
Dipole moment mu (Debye): 0.496
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 936.1907
Zero-point vibrational energy (Hartree): 0.149486
Internal energy at 0 K (Hartree): -401.815858
Internal energy at 298.15 K (Hartree): -401.809564
Enthalpy at 298.15 K (Hartree): -401.80862
Free energy at 298.15 K (Hartree): -401.846107
Heat capacity at 298.15 K (cal/mol K): 27.016
Atomization energy at 0 K (kcal/mol): -1717.8416555131
Atomization energy at 298.15 K (kcal/mol): -1729.8904558221
Atomization enthalpy at 298.15 K (kcal/mol): -1739.966367835
Atomization free energy at 298.15 K (kcal/mol): -1593.9456510441