Molecule SMILES: CC(O)C1=CN=NO1
Rotational constants A, B, C (GHz): 4.71292, 1.40227, 1.38012
Dipole moment mu (Debye): 3.0156
Isotropic polarizability alpha (Bohr^3): 59.63
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 924.8796
Zero-point vibrational energy (Hartree): 0.106135
Internal energy at 0 K (Hartree): -415.834972
Internal energy at 298.15 K (Hartree): -415.827416
Enthalpy at 298.15 K (Hartree): -415.826472
Free energy at 298.15 K (Hartree): -415.867365
Heat capacity at 298.15 K (cal/mol K): 26.962
Atomization energy at 0 K (kcal/mol): -1348.746509294
Atomization energy at 298.15 K (kcal/mol): -1356.4472997421
Atomization enthalpy at 298.15 K (kcal/mol): -1364.1518552441
Atomization free energy at 298.15 K (kcal/mol): -1254.815314593