Molecule SMILES: Cc1c2c(no1)ocn2
Rotational constants A, B, C (GHz): 3.60308, 1.6564, 1.14282
Dipole moment mu (Debye): 2.3316
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 979.1778
Zero-point vibrational energy (Hartree): 0.090777
Internal energy at 0 K (Hartree): -452.739918
Internal energy at 298.15 K (Hartree): -452.733206
Enthalpy at 298.15 K (Hartree): -452.732262
Free energy at 298.15 K (Hartree): -452.771449
Heat capacity at 298.15 K (cal/mol K): 24.845
Atomization energy at 0 K (kcal/mol): -1385.5938377741
Atomization energy at 298.15 K (kcal/mol): -1392.936320583
Atomization enthalpy at 298.15 K (kcal/mol): -1400.047252571
Atomization free energy at 298.15 K (kcal/mol): -1295.365573682