Molecule SMILES: CC12CCOC1C(=O)N2
Rotational constants A, B, C (GHz): 2.29366, 1.80778, 1.29967
Dipole moment mu (Debye): 4.6464
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1024.6069
Zero-point vibrational energy (Hartree): 0.148498
Internal energy at 0 K (Hartree): -439.115869
Internal energy at 298.15 K (Hartree): -439.107879
Enthalpy at 298.15 K (Hartree): -439.106935
Free energy at 298.15 K (Hartree): -439.148277
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1769.4254053491
Atomization energy at 298.15 K (kcal/mol): -1780.4093228851
Atomization enthalpy at 298.15 K (kcal/mol): -1790.4852348981
Atomization free energy at 298.15 K (kcal/mol): -1646.6281691391