Molecule SMILES: C1OC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.33413, 2.69106, 2.30987
Dipole moment mu (Debye): 1.276
Isotropic polarizability alpha (Bohr^3): 61.54
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 641.446
Zero-point vibrational energy (Hartree): 0.122454
Internal energy at 0 K (Hartree): -362.599065
Internal energy at 298.15 K (Hartree): -362.594005
Enthalpy at 298.15 K (Hartree): -362.593061
Free energy at 298.15 K (Hartree): -362.627967
Heat capacity at 298.15 K (cal/mol K): 21.247
Atomization energy at 0 K (kcal/mol): -1485.992767738
Atomization energy at 298.15 K (kcal/mol): -1496.149628412
Atomization enthalpy at 298.15 K (kcal/mol): -1504.447179919
Atomization free energy at 298.15 K (kcal/mol): -1383.749588823