Molecule SMILES: OC1C2C3N2C1C31CN1
Rotational constants A, B, C (GHz): 2.85008, 1.79732, 1.36603
Dipole moment mu (Debye): 1.8131
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 955.7676
Zero-point vibrational energy (Hartree): 0.137086
Internal energy at 0 K (Hartree): -417.904937
Internal energy at 298.15 K (Hartree): -417.897644
Enthalpy at 298.15 K (Hartree): -417.8967
Free energy at 298.15 K (Hartree): -417.936465
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1625.1353583801
Atomization energy at 298.15 K (kcal/mol): -1635.668096945
Atomization enthalpy at 298.15 K (kcal/mol): -1645.151012953
Atomization free energy at 298.15 K (kcal/mol): -1508.419311889