Molecule SMILES: C1COCc2c1nno2
Rotational constants A, B, C (GHz): 3.58369, 1.56087, 1.12915
Dipole moment mu (Debye): 3.3024
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1005.8032
Zero-point vibrational energy (Hartree): 0.114502
Internal energy at 0 K (Hartree): -453.926601
Internal energy at 298.15 K (Hartree): -453.919845
Enthalpy at 298.15 K (Hartree): -453.918901
Free energy at 298.15 K (Hartree): -453.957807
Heat capacity at 298.15 K (cal/mol K): 26.034
Atomization energy at 0 K (kcal/mol): -1502.3964805071
Atomization energy at 298.15 K (kcal/mol): -1511.4884584081
Atomization enthalpy at 298.15 K (kcal/mol): -1519.7853824061
Atomization free energy at 298.15 K (kcal/mol): -1398.5933142181