Molecule SMILES: O1C2C1C1C3C4C2C4N13
Rotational constants A, B, C (GHz): 3.27681, 2.16655, 1.72528
Dipole moment mu (Debye): 1.0787
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 802.2656
Zero-point vibrational energy (Hartree): 0.127108
Internal energy at 0 K (Hartree): -400.650112
Internal energy at 298.15 K (Hartree): -400.644447
Enthalpy at 298.15 K (Hartree): -400.643503
Free energy at 298.15 K (Hartree): -400.679787
Heat capacity at 298.15 K (cal/mol K): 24.601
Atomization energy at 0 K (kcal/mol): -1614.177168713
Atomization energy at 298.15 K (kcal/mol): -1624.8435666951
Atomization enthalpy at 298.15 K (kcal/mol): -1633.733486698
Atomization free energy at 298.15 K (kcal/mol): -1503.29193585