Molecule SMILES: Cc1c(ocn1)N(=O)=O
Rotational constants A, B, C (GHz): 2.78652, 1.66195, 1.04779
Dipole moment mu (Debye): 3.0531
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): -0.0954
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1041.1891
Zero-point vibrational energy (Hartree): 0.088794
Internal energy at 0 K (Hartree): -489.831917
Internal energy at 298.15 K (Hartree): -489.824228
Enthalpy at 298.15 K (Hartree): -489.823284
Free energy at 298.15 K (Hartree): -489.865503
Heat capacity at 298.15 K (cal/mol K): 26.512
Atomization energy at 0 K (kcal/mol): -1306.648185502
Atomization energy at 298.15 K (kcal/mol): -1313.376964509
Atomization enthalpy at 298.15 K (kcal/mol): -1320.487896497
Atomization free energy at 298.15 K (kcal/mol): -1217.4534287331