Molecule SMILES: O1C2C3C2N2C4C2C3C14
Rotational constants A, B, C (GHz): 3.12246, 2.48329, 2.13146
Dipole moment mu (Debye): 1.5748
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 730.0131
Zero-point vibrational energy (Hartree): 0.12863
Internal energy at 0 K (Hartree): -400.692336
Internal energy at 298.15 K (Hartree): -400.687336
Enthalpy at 298.15 K (Hartree): -400.686392
Free energy at 298.15 K (Hartree): -400.721375
Heat capacity at 298.15 K (cal/mol K): 22.743
Atomization energy at 0 K (kcal/mol): -1640.673108729
Atomization energy at 298.15 K (kcal/mol): -1651.7568001961
Atomization enthalpy at 298.15 K (kcal/mol): -1660.646720199
Atomization free energy at 298.15 K (kcal/mol): -1529.388780142