Molecule SMILES: C1C2C3C4OC2CC4N13
Rotational constants A, B, C (GHz): 2.99278, 2.17877, 2.1526
Dipole moment mu (Debye): 1.0971
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 781.9294
Zero-point vibrational energy (Hartree): 0.153092
Internal energy at 0 K (Hartree): -401.90611
Internal energy at 298.15 K (Hartree): -401.900844
Enthalpy at 298.15 K (Hartree): -401.8999
Free energy at 298.15 K (Hartree): -401.935369
Heat capacity at 298.15 K (cal/mol K): 24.137
Atomization energy at 0 K (kcal/mol): -1774.4755977811
Atomization energy at 298.15 K (kcal/mol): -1787.169477342
Atomization enthalpy at 298.15 K (kcal/mol): -1797.245389355
Atomization free energy at 298.15 K (kcal/mol): -1649.958359402