Molecule SMILES: Cc1c(nno1)C(=O)C
Rotational constants A, B, C (GHz): 2.66943, 1.52646, 0.98292
Dipole moment mu (Debye): 1.1526
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1140.1826
Zero-point vibrational energy (Hartree): 0.109964
Internal energy at 0 K (Hartree): -453.960839
Internal energy at 298.15 K (Hartree): -453.952034
Enthalpy at 298.15 K (Hartree): -453.95109
Free energy at 298.15 K (Hartree): -453.994997
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1523.8811336491
Atomization energy at 298.15 K (kcal/mol): -1531.6873456091
Atomization enthalpy at 298.15 K (kcal/mol): -1539.984269607
Atomization free energy at 298.15 K (kcal/mol): -1421.9303739281