Molecule SMILES: C1C2C3OCC4C3C4N12
Rotational constants A, B, C (GHz): 2.85842, 2.08949, 1.77341
Dipole moment mu (Debye): 1.209
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 847.5684
Zero-point vibrational energy (Hartree): 0.151334
Internal energy at 0 K (Hartree): -401.894882
Internal energy at 298.15 K (Hartree): -401.888746
Enthalpy at 298.15 K (Hartree): -401.887802
Free energy at 298.15 K (Hartree): -401.925098
Heat capacity at 298.15 K (cal/mol K): 26.211
Atomization energy at 0 K (kcal/mol): -1767.4299267291
Atomization energy at 298.15 K (kcal/mol): -1779.5778734601
Atomization enthalpy at 298.15 K (kcal/mol): -1789.653785473
Atomization free energy at 298.15 K (kcal/mol): -1643.513214463