Molecule SMILES: C1N2C3C2C2C4OC12C34
Rotational constants A, B, C (GHz): 3.65648, 2.14237, 1.90439
Dipole moment mu (Debye): 1.2976
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 762.6354
Zero-point vibrational energy (Hartree): 0.127495
Internal energy at 0 K (Hartree): -400.629713
Internal energy at 298.15 K (Hartree): -400.624444
Enthalpy at 298.15 K (Hartree): -400.6235
Free energy at 298.15 K (Hartree): -400.658942
Heat capacity at 298.15 K (cal/mol K): 23.697
Atomization energy at 0 K (kcal/mol): -1601.376612622
Atomization energy at 298.15 K (kcal/mol): -1612.291504168
Atomization enthalpy at 298.15 K (kcal/mol): -1621.181424171
Atomization free energy at 298.15 K (kcal/mol): -1490.2115107451