Molecule SMILES: OC12C3N4CC1C4C23O
Rotational constants A, B, C (GHz): 2.73559, 1.9705, 1.47766
Dipole moment mu (Debye): 1.1725
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 896.6169
Zero-point vibrational energy (Hartree): 0.124331
Internal energy at 0 K (Hartree): -437.76791
Internal energy at 298.15 K (Hartree): -437.7609
Enthalpy at 298.15 K (Hartree): -437.759955
Free energy at 298.15 K (Hartree): -437.798807
Heat capacity at 298.15 K (cal/mol K): 28.733
Atomization energy at 0 K (kcal/mol): -1551.420621132
Atomization energy at 298.15 K (kcal/mol): -1561.242392
Atomization enthalpy at 298.15 K (kcal/mol): -1570.131684494
Atomization free energy at 298.15 K (kcal/mol): -1441.0461805951