Molecule SMILES: C1OC2C3C2N2C1C32
Rotational constants A, B, C (GHz): 3.62286, 3.06409, 2.18834
Dipole moment mu (Debye): 0.9005
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 655.5751
Zero-point vibrational energy (Hartree): 0.121557
Internal energy at 0 K (Hartree): -362.572877
Internal energy at 298.15 K (Hartree): -362.567458
Enthalpy at 298.15 K (Hartree): -362.566513
Free energy at 298.15 K (Hartree): -362.602189
Heat capacity at 298.15 K (cal/mol K): 22.321
Atomization energy at 0 K (kcal/mol): -1469.5595620461
Atomization energy at 298.15 K (kcal/mol): -1479.491146989
Atomization enthalpy at 298.15 K (kcal/mol): -1487.788070987
Atomization free energy at 298.15 K (kcal/mol): -1367.573661821