Molecule SMILES: C1OC23CN4CC2C4C13
Rotational constants A, B, C (GHz): 3.73211, 1.73064, 1.64322
Dipole moment mu (Debye): 1.2061
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 879.2547
Zero-point vibrational energy (Hartree): 0.150869
Internal energy at 0 K (Hartree): -401.825846
Internal energy at 298.15 K (Hartree): -401.819873
Enthalpy at 298.15 K (Hartree): -401.818929
Free energy at 298.15 K (Hartree): -401.855746
Heat capacity at 298.15 K (cal/mol K): 26.174
Atomization energy at 0 K (kcal/mol): -1724.109215405
Atomization energy at 298.15 K (kcal/mol): -1736.359446103
Atomization enthalpy at 298.15 K (kcal/mol): -1746.435358116
Atomization free energy at 298.15 K (kcal/mol): -1599.994210295