Molecule SMILES: C1OC2C3C4C5C(N35)C124
Rotational constants A, B, C (GHz): 4.20166, 1.84989, 1.67413
Dipole moment mu (Debye): 1.8369
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 817.479
Zero-point vibrational energy (Hartree): 0.12647
Internal energy at 0 K (Hartree): -400.596338
Internal energy at 298.15 K (Hartree): -400.590716
Enthalpy at 298.15 K (Hartree): -400.589772
Free energy at 298.15 K (Hartree): -400.625971
Heat capacity at 298.15 K (cal/mol K): 24.288
Atomization energy at 0 K (kcal/mol): -1580.4334997471
Atomization energy at 298.15 K (kcal/mol): -1591.126880616
Atomization enthalpy at 298.15 K (kcal/mol): -1600.016800619
Atomization free energy at 298.15 K (kcal/mol): -1469.521911506